O-Acetyl-N-benzoylbuxidienine

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Basic information

CAS: 126035-07-2
Standard SMILES: CC(=O)OC1CC2(C)C3CCC4C(=CC3=CCC2(C)C1C(C)N(C)C)CCC(NC(=O)c1ccccc1)C4(C)CO
InChIKey: WMQZHAXDHLCTLV-UHFFFAOYSA-N
Molecular formula: C35H50N2O4
Average molar mass: 562.8 g/mol
Monoisotopic mass: 562.37705808

Overview

O-Acetyl-N-benzoylbuxidienine has been reported in Buxus sempervirens with data available.

Names & identifiers

Preferred name: O-Acetyl-N-benzoylbuxidienine
IUPAC: [6-benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate

Names & synonyms

126035-07-2O-Acetyl-N-benzoylbuxidienineN-Benzoylbuxidienine C 16-acetateDTXSID80925383N-[16-(Acetyloxy)-20-(dimethylamino)-4-(hydroxymethyl)-4,14-dimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-3-yl]benzenecarboximidic acid

Database identifiers

CAS: 126035-07-2
PubChem CID: 182745
DTXSID: DTXSID80925383

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 41
Formal charge: 0
Complexity: 1,080

Related reactions

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Compound notes

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