Basic information
- CAS
83200-11-7- Standard SMILES
CC[C@H]1CC2CN(CCc3c([nH]c4ccccc34)C[C@@]2(C(=O)OC)c2cc3c(cc2OC)N(C=O)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1- InChIKey
RGJYCZZDHHCPJV-ACGGTEKVSA-N- Molecular formula
- C46H56N4O9
- Average molar mass
- 809 g/mol
- Monoisotopic mass
- 808.40472938
Names & identifiers
- Preferred name
- Methyl 4-(acetyloxy)-15-[5-ethyl-8-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-8-yl]-1-formyl-3-hydroxy-16-methoxy-6,7-didehydroaspidospermidine-3-carboxylate
- IUPAC
- methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(14S,17S)-17-ethyl-14-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Names & synonyms
DTXSID101003197Methyl 4-(acetyloxy)-15-[5-ethyl-8-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-8-yl]-1-formyl-3-hydroxy-16-methoxy-6,7-didehydroaspidospermidine-3-carboxylateMethyl 4beta-(acetyloxy)-15-[(5S,8S)-5-ethyl-8-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-8-yl]-1-formyl-3beta-hydroxy-16-methoxy-2beta,5alpha,12beta,19alpha-6,7-didehydroaspidospermidine-3alpha-carboxylate
Database identifiers
- CAS
83200-11-7- PubChem CID
- 54967
- DTXSID
DTXSID101003197
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,700
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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