Basic information
- CAS
71610-50-9- Standard SMILES
C/C=C1\CN2CCC34c5ccccc5N5C(C6C7CC8N(CCC89c8cccc(O)c8N(C(C)=O)C69)C/C7=C\C)OCC(C1CC23)C54- InChIKey
YQRWCHPSAPRFOS-LHYODZITSA-N- Molecular formula
- C40H46N4O3
- Average molar mass
- 630.8 g/mol
- Monoisotopic mass
- 630.35699134
Names & identifiers
- Preferred name
- Isostrychnobiline, 12'-hydroxy-
- IUPAC
- 1-[(12Z)-12-ethylidene-10-[(14Z)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
Names & synonyms
ISOSTRYCHNOBILINE, 12'-HYDROXY-12'-Hydroxyisostrychnobiline71610-50-9NSC325311NSC-3253111, 1'-acetyl-19,19',20,20'-tetradehydro-17,17'-epoxy-12'-hydroxy-, (16.alpha.,19E)-(17'S,19'E)-
Database identifiers
- CAS
71610-50-9- PubChem CID
- 5477485
- ChEMBL
CHEMBL2262650
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 59.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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