1. Primary Information
| English name: | Otophylloside O |
| CAS No.: | 1326583-08-7 |
| Molecular formula: | C56H84O20 |
| Molecular weight: | 1077.3 g/mol |
| SMILES: | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=C(C=C9)O)C)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≥96.5% | 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,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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/C56H84O20/c1-28-47(59)37(64-8)23-44(68-28)74-49-30(3)70-46(25-39(49)66-10)76-50-31(4)71-45(26-40(50)67-11)75-48-29(2)69-43(24-38(48)65-9)72-36-17-18-52(6)34(22-36)16-19-55(62)41(52)27-42(73-51(60)33-12-14-35(58)15-13-33)53(7)54(61,32(5)57)20-21-56(53,55)63/h12-16,28-31,36-50,58-59,61-63H,17-27H2,1-11H3/t28-,29-,30-,31-,36+,37+,38+,39-,40+,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,52+,53-,54-,55+,56-/m1/s1
4.3 InChIKey
HXWUVAUZONGLJI-LNQJHQNXSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=C(C=C9)O)C)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]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=C(C=C9)O)C)C)C)C)OC)O
