1. Primary Information
| English name: | 5-[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| CAS No.: | 1323952-04-0 |
| Molecular formula: | C30H44O10 |
| Molecular weight: | 564.7 g/mol |
| SMILES: | CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)O)O)C)OC6C(C(C(C(O6)CO)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 6800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
4.2 InChI
InChI=1S/C30H44O10/c1-28-9-7-17(39-27-26(36)25(35)24(34)21(13-31)40-27)11-16(28)4-5-19-18(28)8-10-29(2)23(20(32)12-30(19,29)37)15-3-6-22(33)38-14-15/h3,6,14,16-21,23-27,31-32,34-37H,4-5,7-13H2,1-2H3/t16-,17-,18-,19+,20-,21+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
4.3 InChIKey
QIVAZRNVKKOUNT-WQXIAEFUSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)O)O)C)OC6C(C(C(C(O6)CO)O)O)O
4.5 Isomeric SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
