Basic information
- Standard SMILES
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C- InChIKey
JXSVIVRDWWRQRT-BEELBYNOSA-N- Molecular formula
- C30H48O5
- Average molar mass
- 488.7 g/mol
- Monoisotopic mass
- 488.35017464
Overview
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has been reported in Quercus serrata with data available.
Names & identifiers
- Preferred name
- (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Names & synonyms
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidUPCMLD-DP086CHEMBL278622MEGxp0_001201SCHEMBL12181437UPCMLD-DP086:001UPCMLD-DP086:002ACon1_001033NCGC00161642-01NCGC00161642-02NCGC00161642-03BRD-A75707173-001-01-6
Show more names
NCGC00161642-03_C30H48O5_Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,5xi,9xi,18xi)-
Database identifiers
- ChEMBL
CHEMBL278622
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 930
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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