3-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid

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Basic information

Standard SMILES: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12
InChIKey: YJEJKUQEXFSVCJ-UHFFFAOYSA-N
Molecular formula: C36H56O6
Average molar mass: 584.8 g/mol
Monoisotopic mass: 584.4076895

Overview

See also: Bevirimat (annotation moved to).

Names & identifiers

Preferred name: 3-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid
IUPAC: 9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Names & synonyms

DTXSID20870121(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-((3-carboxy-3-methylbutanoyl)oxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acids9010AKOS0329473173-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid

Database identifiers

PubChem CID: 22902865
DTXSID: DTXSID20870121

Properties

Computed structural properties

XLogP: 9.1
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 42
Formal charge: 0
Complexity: 1,170

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Compound notes

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