Cholesta-5,7-dien-3beta-ol, 3,5-dinitrobenzoate

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Basic information

CAS: 5895-91-0
Standard SMILES: CC(C)CCCC(C)C1CCC2C3=CC=C4CC(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CCC4(C)C3CCC21C
InChIKey: MHKATTFAVWBPBV-UHFFFAOYSA-N
Molecular formula: C34H46N2O6
Average molar mass: 578.7 g/mol
Monoisotopic mass: 578.33558719

Names & identifiers

Preferred name: Cholesta-5,7-dien-3beta-ol, 3,5-dinitrobenzoate
IUPAC: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

Names & synonyms

5895-91-0Dehydrocholesterol 3,5-dinitrobenzoateCholesta-5,7-dien-3.beta.-ol, 3,5-dinitrobenzoateDTXSID90310403Cholesta-5, 3,5-dinitrobenzoateNSC226873AKOS024400689NSC-226873Cholesta-5,7-dien-3-yl 3,5-dinitrobenzoateCholesta-5, 3,5-dinitrobenzoate, (3.beta.)-CHOLESTA-5,7-DIEN-3-BETA-YL 3',5'-DINITROBENZOATE

Database identifiers

CAS: 5895-91-0
PubChem CID: 313257
DTXSID: DTXSID90310403

Properties

Computed structural properties

XLogP: 9.8
Topological polar surface area: 118 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 42
Formal charge: 0
Complexity: 1,100

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Compound notes

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