7alpha-Hydroxycholesterol bishemisuccinate

HCID 175683

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Basic information

CAS: 96426-15-2
Standard SMILES: CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SJWLANHCKOJFTD-AJNUDCEFSA-N
Molecular formula: C35H54O8
Average molar mass: 602.8 g/mol
Monoisotopic mass: 602.38186868

Names & identifiers

Preferred name: 7alpha-Hydroxycholesterol bishemisuccinate
IUPAC: 4-[[(3S,7S,8S,9S,10R,13R,14S)-7-(3-carboxypropanoyloxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

Names & synonyms

96426-15-27alpha-Hydroxycholesterol bishemisuccinateDTXSID209145194,4'-[Cholest-5-ene-3,7-diylbis(oxy)]bis(4-oxobutanoic acid)4,4'-[(17xi)-3beta,7alpha-Cholest-5-ene-3,7-diylbis(oxy)]bis(4-oxobutanoic acid)

Database identifiers

CAS: 96426-15-2
PubChem CID: 175683
DTXSID: DTXSID20914519

Properties

Computed structural properties

XLogP: 7.4
Topological polar surface area: 127 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 15
Heavy atoms: 43
Formal charge: 0
Complexity: 1,080

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