Basic information
- CAS
31329-58-5- Standard SMILES
COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C4CCC5[C@@]6(O)C(C[C@@]53O[C@@]42O)C2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)C2[C@@H](O)[C@@H]6O)cc1OC- InChIKey
LQZYJVWXEFXUJG-IWIHHSMWSA-N- Molecular formula
- C36H51NO10
- Average molar mass
- 657.8 g/mol
- Monoisotopic mass
- 657.35129682
Names & identifiers
- Preferred name
- Npc57669
- IUPAC
- [(6S,9S,10S,12R,13S,14S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate
Names & synonyms
RefChem:1093224Npc57669Veratroylzygadenine4,9-Epoxycevane-3-beta,4-beta,14,15-alpha,16-beta,20-hexol 3-veratrateBRN 007532531329-58-5CEVANE-3-beta,4-beta,14,15-alpha,16-beta,20-HEXOL, 4,9-EPOXY-, 3-VERATRATE
Database identifiers
- CAS
31329-58-5- PubChem CID
- 35772
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…