CAS No.: 22338-71-2 — (4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (毛果一枝黄花皂苷元G)

1. Primary Information

English name:	(4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS No.:	22338-71-2
Molecular formula:	C₃₀H₄₈O₆
Molecular weight:	504.7 g/mol
SMILES:	CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
Structural class:
Other identifiers:	polygalacic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	2400	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	4000	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 84 88 0 1 0 0 0 0 0999 V2000 -3.6442 3.1697 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 -1.0178 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -2.2266 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 1.1570 -2.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 1.0817 2.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -0.9264 2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 0.8528 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2529 -0.5433 -0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7637 -0.5988 0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8691 0.7549 -0.7927 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5423 0.5459 -0.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4535 1.9540 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 1.9191 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -0.4887 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 0.5133 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1792 -0.3666 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3625 -1.6978 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -1.9751 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 2.0294 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 0.6942 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8765 1.9659 0.4220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1920 1.2424 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -0.8975 -0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0949 -1.5682 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0769 0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8416 -0.4835 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 0.6057 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -1.6677 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2403 0.9752 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -1.4293 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 1.5377 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 0.9094 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 -0.2971 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 0.1685 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 -1.0879 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -2.7278 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -0.7452 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 0.3488 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 2.9508 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 1.8637 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 2.7149 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 2.1913 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 0.0255 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -1.8109 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -2.6423 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.1881 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -2.7712 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 2.2295 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 2.9300 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 2.0086 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 1.3134 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 2.2396 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 0.5386 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -1.0274 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -2.4243 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -3.0041 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 0.5391 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -0.8499 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -1.0717 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -0.2350 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 0.4338 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 1.5146 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -2.3637 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -2.1959 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 1.4551 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7332 1.6812 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.5122 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 2.5689 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 0.9810 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 1.8899 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 0.1972 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 -0.6621 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0955 -0.0313 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 3.2786 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 -1.8915 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 -0.1465 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 -1.8749 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 -0.9926 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3423 -2.6037 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 -3.5552 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 -3.0265 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2649 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 1.7904 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 0.7596 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 74 1 0 0 0 0 2 23 1 0 0 0 0 2 75 1 0 0 0 0 3 25 1 0 0 0 0 3 82 1 0 0 0 0 4 31 1 0 0 0 0 4 83 1 0 0 0 0 5 34 1 0 0 0 0 5 84 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 34 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChI

InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20?,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1

4.3 InChIKey

KGGGRGBDMBZXKF-KZMOAHQXSA-N

4.4 Canonical SMILES

CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C

4.5 Isomeric SMILES

C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C

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)