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6a-(2-Bromoethyl)-8,9-dimethoxy-13-(phenylacetyl)-4a,5,6,6a,12,12a,12b,12c-octahydro-6,4-(epiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthen-11(2h)-one

HCID 280579
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Basic information

CAS
34403-85-5
Standard SMILES
COc1cc2c(cc1OC)C1(CCBr)C3CC4C(=CCOC5CC(=O)N2C1C54)CN3C(=O)Cc1ccccc1
InChIKey
NTAGTWDVBOUVGF-UHFFFAOYSA-N
Molecular formula
C31H33BrN2O5
Average molar mass
593.5 g/mol
Monoisotopic mass
592.15728

Names & identifiers

Preferred name
6a-(2-Bromoethyl)-8,9-dimethoxy-13-(phenylacetyl)-4a,5,6,6a,12,12a,12b,12c-octahydro-6,4-(epiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthen-11(2h)-one
IUPAC
3-(2-bromoethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one

Names & synonyms

34403-85-5NSC1323536a-(2-bromoethyl)-8,9-dimethoxy-13-(phenylacetyl)-4a,5,6,6a,12,12a,12b,12c-octahydro-6,4-(epiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthen-11(2h)-oneDTXSID20299732NSC-132353

Database identifiers

CAS
34403-85-5
PubChem CID
280579
DTXSID
DTXSID20299732

Properties

Computed structural properties

XLogP
3
Topological polar surface area
68.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
39
Formal charge
0
Complexity
1,010

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