1. Primary Information
| English name: | Securisteroside |
| CAS No.: | 54964-57-7 |
| Molecular formula: | C51H88O7 |
| Molecular weight: | 813.2 g/mol |
| SMILES: | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)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≥95% | 4800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
4.2 InChI
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-24,26,35-39,41-44,46-49,53-55H,8-22,25,27-34H2,1-7H3/b24-23+/t36-,37-,38+,39+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
4.3 InChIKey
MHTLMDOOOKZQCO-ABASJPMTSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O)O
4.5 Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H](C4=CC[C@H]3C2)CC[C@@H]5[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O
