CAS No.: 78821-43-9 — 24-epi-Brassinolide (24-表油菜素内酯)

1. Primary Information

English name:	24-epi-Brassinolide
CAS No.:	78821-43-9
Molecular formula:	C₂₈H₄₈O₆
Molecular weight:	480.7 g/mol
SMILES:	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
Structural class:
Other identifiers:	24-epibrassinolide 2alpha,3alpha,22alpha,23alpha-tetrahydroxy-24alpha-methyl-B-homo-7-oxa-5alpha-cholestan-6-one brassinolide brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	高纯，92%	384	-20℃	in stock	-
Kehua Intelligence	500mg	高纯，92%	1152	-20℃	in stock	-
Kehua Intelligence	1g	高纯，92%	1920	-20℃	in stock	-
Kehua Intelligence	5g	高纯，92%	5600	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 82 85 0 1 0 0 0 0 0999 V2000 3.3291 -2.7640 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 3.1981 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 1.1301 2.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 1.2063 1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -2.8379 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 1.1097 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 0.1160 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1725 -0.8359 0.8163 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5828 -1.0607 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3168 0.3240 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0171 0.0468 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7813 0.2911 -0.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0219 1.4858 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -2.0455 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.4088 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -1.4530 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 0.6257 0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7095 -0.7410 0.2029 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9125 -0.3512 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -2.0301 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 1.7313 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 -0.0382 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 -0.5214 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 1.8530 -0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5378 0.5263 0.9826 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6835 0.9047 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4166 -2.1906 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 2.0879 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8125 1.1766 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3335 0.5618 -0.9360 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4283 -0.9968 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 1.2166 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.5833 -2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.5513 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.3867 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.5094 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.6693 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 0.5742 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.8785 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 2.2393 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -2.5906 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -2.7516 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 1.2466 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 2.4017 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -1.9741 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -1.5882 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 0.0740 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -0.6480 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 0.3872 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.5172 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -1.2914 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -1.5479 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -2.8021 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 2.1227 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 2.4277 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 0.7670 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -0.1792 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.9519 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -1.2012 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -0.7931 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 1.6462 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 -0.5249 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 1.0142 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 2.6206 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 2.6586 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 2.1530 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 2.2509 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 3.7733 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 0.7954 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 1.0177 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 1.1166 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 -1.3949 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5538 1.6875 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5415 2.3079 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4905 0.9478 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8715 0.9334 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 -1.1842 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8913 -1.3726 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -2.6724 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 -1.3361 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3730 -1.1533 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4266 -2.6426 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 70 1 0 0 0 0 4 26 1 0 0 0 0 4 71 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

4.2 InChI

InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

4.3 InChIKey

IXVMHGVQKLDRKH-QHBHMFGVSA-N

4.4 Canonical SMILES

CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

4.5 Isomeric SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O

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)