Basic information
- CAS
204581-20-4- Standard SMILES
CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)CC1[C@@H]2C(=O)OC- InChIKey
YBBXESOBDXAWTH-SORPUKNISA-N- Molecular formula
- C43H54N4O5
- Average molar mass
- 706.9 g/mol
- Monoisotopic mass
- 706.40942084
Names & identifiers
- Preferred name
- methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
- IUPAC
- methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Names & synonyms
Ervadivaricatine B204581-20-4DTXSID40942632Methyl (6xi)-12-methoxy-13-(17-methoxy-17-oxo-20beta-19,20-dihydrovobasan-3-yl)ibogamine-18-carboxylateMethyl 12-methoxy-13-(17-methoxy-17-oxo-19,20-dihydrovobasan-3-yl)ibogamine-18-carboxylate
Database identifiers
- CAS
204581-20-4- PubChem CID
- 183141
- DTXSID
DTXSID40942632- ChEMBL
CHEMBL376477
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 99.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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