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(4As,6as,6br,10s,12ar)-10-hydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

HCID 470600
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Basic information

CAS
118711-55-0
Standard SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(CO)(CO)C5CC[C@]43C)C2C1
InChIKey
OHJPCHGKSLDGLV-LAYFXRAMSA-N
Molecular formula
C30H48O5
Average molar mass
488.7 g/mol
Monoisotopic mass
488.35017463

Overview

3,23,24-Trihydroxyolean-12-en-28-oic acid has been reported in Hyptis capitata with data available.

Names & identifiers

Preferred name
(4As,6as,6br,10s,12ar)-10-hydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
IUPAC
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Names & synonyms

118711-55-0(4as,6as,6br,10s,12ar)-10-hydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidSCHEMBL29378744DTXSID309227613,23,24-Trihydroxyolean-12-en-28-oic acid(5xi,9xi,18xi)-3beta,23,24-Trihydroxyolean-12-en-28-oic acid

Database identifiers

CAS
118711-55-0
PubChem CID
470600
DTXSID
DTXSID30922761

Properties

Computed structural properties

XLogP
5.6
Topological polar surface area
98 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
35
Formal charge
0
Complexity
920

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Compound notes

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