Cholestan-3-ol, dihydrogen phosphate, (3-alpha,5-alpha)-

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Basic information

CAS: 57700-45-5
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NAQXZSNPIRYIMN-FBVYSKEZSA-N
Molecular formula: C27H49O4P
Average molar mass: 468.6 g/mol
Monoisotopic mass: 468.33684704

Names & identifiers

Preferred name: Cholestan-3-ol, dihydrogen phosphate, (3-alpha,5-alpha)-
IUPAC: [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

Names & synonyms

Epicholestanol phosphate57700-45-5Cholestan-3-ol, dihydrogen phosphate, (3-alpha,5-alpha)-RefChem:333960DTXSID709732975alpha-Cholestan-3alpha-yl dihydrogen phosphate

Database identifiers

CAS: 57700-45-5
PubChem CID: 3044802
DTXSID: DTXSID70973297

Properties

Computed structural properties

XLogP: 8.3
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 704

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Compound notes

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