Basic information
- CAS
117585-05-4- Standard SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)C(=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
OPTUUKHEYUERDZ-BNYPRUPSSA-N- Molecular formula
- C41H64O12
- Average molar mass
- 748.9 g/mol
- Monoisotopic mass
- 748.43977747
Overview
Flaccidin B is a triterpenoid.
Names & identifiers
- Preferred name
- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,5R)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,5R)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Names & synonyms
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,5R)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidAC1L9BXHC08943CHEBI:5069DTXSID00331669Q271066433beta-[(2-O-beta-D-Glucopyranosyl-beta-D-erythro-pentopyranosyl-3-ulose)oxy]olean-12-en-28-oic acid
Database identifiers
- CAS
117585-05-4- PubChem CID
- 441920
- DTXSID
DTXSID00331669- ChEBI
CHEBI:5069
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,480
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…