3,4,16-Triacetylcevin

HCID 32242

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Basic information

CAS: 24158-20-1
Standard SMILES: CC(=O)O[C@H]1C[C@@]2(O)C3CCC4[C@]5(OC(C)=O)O[C@@]3(C[C@@]2(O)C2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@]21O)[C@@]4(C)CC[C@H]5OC(C)=O
InChIKey: MOMZJPVPSQFETM-MFXVTZENSA-N
Molecular formula: C33H49NO11
Average molar mass: 635.7 g/mol
Monoisotopic mass: 635.33056138

Names & identifiers

Preferred name: 3,4,16-Triacetylcevin
IUPAC: [(1R,6S,9S,10R,11S,12S,14R,19S,22R,23R,25R)-12,23-diacetyloxy-1,10,11,14-tetrahydroxy-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

3,4,16-Triacetylcevin24158-20-1RefChem:10656504,9-Epoxycevane-3-alpha,4-beta,12,14,16-beta,17,20-heptol 3,4,16-triacetateCEVANE-3-alpha,4-beta,12,14,16-beta,17,20-HEPTOL, 4,9-EPOXY-, 3,4,16-TRIACETATEDTXSID1094698512,14,17,20-Tetrahydroxy-4,9-epoxycevane-3,4,16-triyl triacetate(5xi,8xi,13xi)-12,14,17,20-Tetrahydroxy-3alpha,4beta,16beta-4,9-epoxycevane-3,4,16-triyl triacetate

Database identifiers

CAS: 24158-20-1
PubChem CID: 32242
DTXSID: DTXSID10946985

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 172 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 12
Rotatable bonds: 6
Heavy atoms: 45
Formal charge: 0
Complexity: 1,330

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