Calebassine
Basic information
- CAS
7257-29-6- Standard SMILES
CC=C1C[N+]2(C)CCC34c5ccccc5N5C6C(C(C1CC32)C54O)N1c2ccccc2C23CC[N+]4(C)CC(=CC)C(CC24)C6C13O- InChIKey
HVWCEUHZKLPKRE-UHFFFAOYSA-N- Molecular formula
- C40H48N4O2+2
- Average molar mass
- 616.8 g/mol
- Monoisotopic mass
- 616.37772679
Overview
HVWCEUHZKLPKRE-UHFFFAOYSA-N has been reported in Strychnos solimoesana and Strychnos toxifera with data available.
Names & identifiers
- Preferred name
- Calebassine
- IUPAC
- 28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
- English name
- Calebassine
- Molecular formula
- C42H52N4O2
- Molecular weight
- 644.899
Names & synonyms
Calebassine7257-29-6DTXSID3013181349H,19H-1,19:9,11-Diethanoindolo[1'',2'',3'':1',7']pyrrolo[2''',3''':6',7']indolo[2',3':4,5]pyrrolo[1,2,3-lm]pyrrolo[2,3-d]carbazolium, 21,24-diethylidene-2,3,8a,8b,8c,10,10a,12,13,18a,18b,18c,20,20a-tetradecahydro-8c,18c-dihydroxy-1,11-dimethyl-, (1S,3aR,8aR,8bR,8cS,9R,10aR,11S,13aR,18aR,18bR,18cS,19R,20aR,21E,24E)-HAA2572921,24-Diethylidene-8c,18c-dihydroxy-1,11-dimethyl-1,2,3,8a,8b,8c,9,10,10a,11,12,13,18a,18b,18c,19,20,20a-octadecahydro-1,19:9,11-diethanoindolo[1'',2'',3'':1',7']pyrrolo[2'',3'':6',7']indolo[2',3':4,5]pyrrolo[1,2,3-lm]pyrrolo[2,3-d]carbazole-1,11-diiumCalebassoneC-Toxiferine IIC-Strychnotoxine
Database identifiers
- CAS
7257-29-6- PubChem CID
- 23690
- DTXSID
DTXSID301318134
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 46.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 46
- Formal charge
- 2
- Complexity
- 1,400
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