6,14-Ethenomorphinan-7-methanol, 3-(acetyloxy)-alpha,17-dimethyl-4,5-epoxy-6-methoxy-alpha-(3-methylbutyl)-, (5-alpha,7-alpha(R))-

HCID 204572

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Basic information

CAS: 16609-79-3
Standard SMILES: CO[C@@]12C=CC3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(OC(C)=O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: RTNBUYPWHDMINM-WTDSKIOASA-N
Molecular formula: C29H39NO5
Average molar mass: 481.6 g/mol
Monoisotopic mass: 481.28282334

Names & identifiers

Preferred name: 6,14-Ethenomorphinan-7-methanol, 3-(acetyloxy)-alpha,17-dimethyl-4,5-epoxy-6-methoxy-alpha-(3-methylbutyl)-, (5-alpha,7-alpha(R))-
IUPAC: [(2S,6R,14R,15S,19R)-19-[(2R)-2-hydroxy-5-methylhexan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate

Names & synonyms

BRN 494778916609-79-36,14-Ethenomorphinan-7-methanol, 3-(acetyloxy)-alpha,17-dimethyl-4,5-epoxy-6-methoxy-alpha-(3-methylbutyl)-, (5-alpha,7-alpha(R))-RefChem:305972DTXSID60937166(4R,7S,7aR,12bS,14R)-14-[(2R)-2-Hydroxy-5-methylhexan-2-yl]-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-9-yl acetate14-(2-Hydroxy-5-methylhexan-2-yl)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-9-yl acetate

Database identifiers

CAS: 16609-79-3
PubChem CID: 204572
DTXSID: DTXSID60937166

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 68.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 35
Formal charge: 0
Complexity: 921

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