1. Primary Information
| English name: | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate |
| CAS No.: | 1186628-87-4 |
| Molecular formula: | C41H58O14 |
| Molecular weight: | 774.9 g/mol |
| SMILES: | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)C7=CC=C(C=C7)O)C)C)OC)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97.5% | 6800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
4.2 InChI
InChI=1S/C41H58O14/c1-21-34(45)29(50-6)19-33(51-21)55-35-22(2)52-32(18-28(35)44)53-27-12-13-37(4)25(17-27)11-14-40(48)30(37)20-31(54-36(46)24-7-9-26(43)10-8-24)38(5)39(47,23(3)42)15-16-41(38,40)49/h7-11,21-22,27-35,43-45,47-49H,12-20H2,1-6H3/t21-,22-,27+,28+,29+,30-,31-,32+,33+,34-,35-,37+,38-,39-,40+,41-/m1/s1
4.3 InChIKey
PTPARCCLWGQACW-VQMDABAESA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)C7=CC=C(C=C7)O)C)C)OC)O
4.5 Isomeric SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)C7=CC=C(C=C7)O)C)C)OC)O
