1. Primary Information
| English name: | (2S,3R,5R,8R,9S,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| CAS No.: | 457603-63-3 |
| Molecular formula: | C27H46O7 |
| Molecular weight: | 482.6 g/mol |
| SMILES: | CC12CCC3C(C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 480 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100mg | HPLC≥98% | 1600 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,5R,8R,9S,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChI
InChI=1S/C27H46O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h15-17,19-22,29-34H,6-14H2,1-5H3/t15-,16+,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1
4.3 InChIKey
BQBNNBSUBAJFJD-CGXRJQGPSA-N
4.4 Canonical SMILES
CC12CCC3C(C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@]1(CC[C@@H]2[C@](C)(C(CCC(C)(C)O)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C
