(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

HCID 451673

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Basic information

CAS: 125343-13-7
Standard SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: KWWNVEIEHRUKAV-PQWKYGPVSA-N
Molecular formula: C30H48O7S
Average molar mass: 552.8 g/mol
Monoisotopic mass: 552.31207504

Overview

3-Hydroxy-23-(sulfooxy)urs-12-en-28-oic acid has been reported in Gomphrena macrocephala with data available.

Names & identifiers

Preferred name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
IUPAC: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Names & synonyms

125343-13-7Urs-12-en-28-oic acid, 3-hydroxy-23-(sulfooxy)-,(3beta,4alpha)-(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidDTXSID209251003-Hydroxy-23-(sulfooxy)urs-12-en-28-oic acid3beta-Hydroxy-23-(sulfooxy)urs-12-en-28-oic acidUrs-12-en-28-oic acid, 3-hydroxy-23-(sulfooxy)-,(3.beta.,4.alpha.)-

Database identifiers

CAS: 125343-13-7
PubChem CID: 451673
DTXSID: DTXSID20925100

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 130 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 38
Formal charge: 0
Complexity: 1,130

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Compound notes

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