Basic information
- CAS
68727-53-7- Standard SMILES
C/C=C1\CN2CCC34c5ccccc5N5C(C6C7CC8N(CCC89c8ccccc8N(C(C)=O)C69)C/C7=C\C)OCC(C1CC23)C54- InChIKey
DOUZLKPMUCNEOS-VPVPZDOXSA-N- Molecular formula
- C40H46N4O2
- Average molar mass
- 614.8 g/mol
- Monoisotopic mass
- 614.36207672
Names & identifiers
- Preferred name
- Strychnobiline
- 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]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
Names & synonyms
STRYCHNOBILINEDTXSID1042043768727-53-7RefChem:186137DTXCID60371283NSC325310NSC-3253101-[(12Z)-12-Ethylidene-6-[(14Z)-14-ethylidene-2,3,11a,12,13,13a-hexahydro-9H,11H,11bH-1,12-ethano[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazol-9-yl]-1,2,4,5,6,6a-hexahydro-3,5-ethanopyrrolo[2,3-d]carbazol-7(3aH)-yl]ethan-1-one
Database identifiers
- CAS
68727-53-7- PubChem CID
- 5477484
- DTXSID
DTXSID10420437- ChEMBL
CHEMBL2262625
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 39.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,390
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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