4,7,14,15,20-Pentahydroxy-4,9-epoxycevane-3,16-diyl diacetate

HCID 32349

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Basic information

CAS: 24381-53-1
Standard SMILES: CC(=O)OC1C2C(CN3CC(C)CCC3[C@@]2(C)O)C2CC34OC5(O)C(OC(C)=O)CCC3(C)C5C[C@@H](O)C4[C@]2(O)[C@H]1O
InChIKey: LDTMLMHQMYAMSL-PCHANGAHSA-N
Molecular formula: C31H47NO10
Average molar mass: 593.7 g/mol
Monoisotopic mass: 593.3199967

Names & identifiers

Preferred name: 4,7,14,15,20-Pentahydroxy-4,9-epoxycevane-3,16-diyl diacetate
IUPAC: [(10S,13S,14S,16R)-12-acetyloxy-10,13,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] acetate

Names & synonyms

4,7,14,15,20-Pentahydroxy-4,9-epoxycevane-3,16-diyl diacetateDTXSID00947244(5xi,8xi,9xi,10xi,12xi,13xi,22xi)-4,7,14,15,20-Pentahydroxy-7alpha,15alpha,17xi,25xi-4,9-epoxycevane-3,16-diyl diacetate

Database identifiers

CAS: 24381-53-1
PubChem CID: 32349
DTXSID: DTXSID00947244

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 166 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 11
Rotatable bonds: 4
Heavy atoms: 42
Formal charge: 0
Complexity: 1,180

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