CAS No.: 1807732-38-2 — (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (青葙苷I)

1. Primary Information

English name:	(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS No.:	1807732-38-2
Molecular formula:	C₅₃H₈₂O₂₄
Molecular weight:	1103.2 g/mol
SMILES:	CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O
Structural class:
Other identifiers:	3-O-beta-D-glucuronopyranosyl-medicagenic acid 28-O-beta-D-xylcopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2)-beta-D-fucopyranosyl ester celosin I

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	960	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	2880	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

Coming soon

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChI

InChI=1S/C53H82O24/c1-20-28(56)31(59)39(75-43-36(64)33(61)37(21(2)72-43)73-42-34(62)29(57)25(55)19-70-42)45(71-20)77-47(69)53-15-13-48(3,4)17-23(53)22-9-10-26-49(5)18-24(54)40(76-44-35(63)30(58)32(60)38(74-44)41(65)66)52(8,46(67)68)27(49)11-12-51(26,7)50(22,6)14-16-53/h9,20-21,23-40,42-45,54-64H,10-19H2,1-8H3,(H,65,66)(H,67,68)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,42+,43+,44+,45+,49-,50-,51-,52+,53+/m0/s1

4.3 InChIKey

ZGJXPMROEKLPPN-BCJPSNQRSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O

4.5 Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@]23CC[C@]4(C(=CC[C@@H]5[C@@]4(CC[C@H]6[C@]5(C[C@H]([C@H]([C@]6(C)C(=O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)O)O)O)O)O)C)C)[C@H]2CC(CC3)(C)C)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)O)O)O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.16497 3.11597 0 0
M  V30 2 C -4.91498 2.18297 0 0
M  V30 3 C -3.98198 1.93298 0 0
M  V30 4 C -3.73199 0.999983 0 0
M  V30 5 C -4.41499 0.316982 0 0
M  V30 6 C -5.34798 0.566977 0 0
M  V30 7 O -5.59798 1.49997 0 0
M  V30 8 O -6.03098 -0.116023 0 0
M  V30 9 C -7.89698 0.383968 0 0
M  V30 10 O -9.26298 -0.982034 0 0
M  V30 11 C -8.14697 1.31696 0 0
M  V30 12 C -8.14697 2.28287 0 0
M  V30 13 C -8.98347 2.76583 0 0
M  V30 14 C -9.81998 2.28287 0 0
M  V30 15 C -9.81998 1.31696 0 0
M  V30 16 C -8.98347 0.83401 0 0
M  V30 17 C -8.98347 -0.131899 0 0
M  V30 18 C -9.81998 -0.614854 0 0
M  V30 19 C -9.81998 -1.58076 0 0
M  V30 20 C -8.98347 -2.06372 0 0
M  V30 21 C -8.14697 -1.58076 0 0
M  V30 22 C -8.14697 -0.614854 0 0
M  V30 23 C -7.31047 -0.131899 0 0
M  V30 24 C -7.31047 0.83401 0 0
M  V30 25 C -6.47397 -1.58076 0 0
M  V30 26 C -7.31047 -2.06372 0 0
M  V30 27 C -7.31047 -3.02963 0 0
M  V30 28 C -8.14697 -3.51258 0 0
M  V30 29 C -8.98347 -3.02963 0 0
M  V30 30 C -9.81998 -3.51258 0 0
M  V30 31 C -9.81998 -4.47849 0 0
M  V30 32 C -8.98347 -4.96144 0 0
M  V30 33 C -8.14697 -4.47849 0 0
M  V30 34 C -7.18106 -4.47849 0 0
M  V30 35 C -7.66402 -5.31499 0 0
M  V30 36 O -6.69811 -5.31499 0 0
M  V30 37 O -8.14697 -6.15149 0 0
M  V30 38 O -8.98347 -5.92735 0 0
M  V30 39 C -9.81998 -6.41031 0 0
M  V30 40 C -9.81998 -7.37622 0 0
M  V30 41 C -10.6565 -7.85917 0 0
M  V30 42 C -11.493 -7.37622 0 0
M  V30 43 C -11.493 -6.41031 0 0
M  V30 44 O -10.6565 -5.92735 0 0
M  V30 45 C -12.3295 -5.92735 0 0
M  V30 46 O -12.3295 -4.96144 0 0
M  V30 47 O -13.166 -6.41031 0 0
M  V30 48 O -12.3295 -7.85917 0 0
M  V30 49 O -10.6565 -8.82508 0 0
M  V30 50 O -8.98347 -7.85917 0 0
M  V30 51 O -10.6565 -4.96144 0 0
M  V30 52 C -9.81998 -2.54667 0 0
M  V30 53 C -7.31047 -1.09781 0 0
M  V30 54 C -10.7859 2.28287 0 0
M  V30 55 C -10.3029 3.11938 0 0
M  V30 56 O -4.16499 -0.616015 0 0
M  V30 57 C -3.23199 -0.86601 0 0
M  V30 58 C -2.982 -1.79901 0 0
M  V30 59 C -2.049 -2.049 0 0
M  V30 60 C -1.366 -1.366 0 0
M  V30 61 C -1.616 -0.433005 0 0
M  V30 62 O -2.54899 -0.18301 0 0
M  V30 63 C -0.932997 0.249996 0 0
M  V30 64 O -0.433005 -1.616 0 0
M  V30 65 C 0.249996 -0.932997 0 0
M  V30 66 C 1.18299 -1.18299 0 0
M  V30 67 C 1.86599 -0.499991 0 0
M  V30 68 C 1.616 0.433005 0 0
M  V30 69 C 0.683001 0.683001 0 0
M  V30 70 O 0 -0 0 0
M  V30 71 O 2.299 1.11601 0 0
M  V30 72 O 2.79899 -0.749987 0 0
M  V30 73 O 1.43299 -2.11599 0 0
M  V30 74 O -1.79901 -2.982 0 0
M  V30 75 O -3.665 -2.48201 0 0
M  V30 76 O -2.79899 0.749987 0 0
M  V30 77 O -3.29898 2.61598 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 77
M  V30 6 1 4 5
M  V30 7 1 4 76
M  V30 8 1 5 6
M  V30 9 1 5 56
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 1 11 24
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 54
M  V30 22 1 14 55
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 29
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 21 53
M  V30 34 1 22 23
M  V30 35 1 22 25
M  V30 36 1 23 24
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 28 33
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 29 52
M  V30 43 1 30 31
M  V30 44 1 31 32
M  V30 45 1 31 51
M  V30 46 1 32 33
M  V30 47 1 32 38
M  V30 48 1 33 34
M  V30 49 1 33 35
M  V30 50 2 35 36
M  V30 51 1 35 37
M  V30 52 1 38 39
M  V30 53 1 39 44
M  V30 54 1 39 40
M  V30 55 1 40 41
M  V30 56 1 40 50
M  V30 57 1 41 42
M  V30 58 1 41 49
M  V30 59 1 42 43
M  V30 60 1 42 48
M  V30 61 1 43 44
M  V30 62 1 43 45
M  V30 63 2 45 46
M  V30 64 1 45 47
M  V30 65 1 56 57
M  V30 66 1 57 62
M  V30 67 1 57 58
M  V30 68 1 58 59
M  V30 69 1 58 75
M  V30 70 1 59 60
M  V30 71 1 59 74
M  V30 72 1 60 61
M  V30 73 1 60 64
M  V30 74 1 61 62
M  V30 75 1 61 63
M  V30 76 1 64 65
M  V30 77 1 65 70
M  V30 78 1 65 66
M  V30 79 1 66 67
M  V30 80 1 66 73
M  V30 81 1 67 68
M  V30 82 1 67 72
M  V30 83 1 68 69
M  V30 84 1 68 71
M  V30 85 1 69 70
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)