Roxburghine B
Basic information
- CAS
27932-46-3- Standard SMILES
COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12- InChIKey
SHKMVIVFLHPOSB-TVRWTGHXSA-N- Molecular formula
- C31H32N4O2
- Average molar mass
- 492.6 g/mol
- Monoisotopic mass
- 492.25252628
Overview
Roxburghine B is an alkaloid.
Names & identifiers
- Preferred name
- Roxburghine B
- IUPAC
- methyl (1S,2R,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
Names & synonyms
Roxburghine B27932-46-3methyl (1S,2R,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylateC09237CHEBI:8903DTXSID00331740Q27108178Methyl (5bR,6aS,16bR,16cS)-16b-methyl-5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydrobisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylate
Database identifiers
- CAS
27932-46-3- PubChem CID
- 442115
- DTXSID
DTXSID00331740- ChEBI
CHEBI:8903
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 969
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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