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-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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.: | 1186628-88-5 |
| Molecular formula: | C48H70O17 |
| Molecular weight: | 919.1 g/mol |
| SMILES: | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)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≥98% | 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-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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/C48H70O17/c1-24-40(52)33(57-7)21-38(59-24)65-42-26(3)61-39(22-34(42)58-8)64-41-25(2)60-37(20-32(41)51)62-31-14-15-44(5)29(19-31)13-16-47(55)35(44)23-36(63-43(53)28-9-11-30(50)12-10-28)45(6)46(54,27(4)49)17-18-48(45,47)56/h9-13,24-26,31-42,50-52,54-56H,14-23H2,1-8H3/t24-,25-,26-,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,44+,45-,46-,47+,48-/m1/s1
4.3 InChIKey
NMHNNGLQZHGFFA-NEDQOVBWSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)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]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
