Methyl 9-(3-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl)-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate
Basic information
- CAS
123286-00-0- Standard SMILES
CCOP(=O)(OCC)C(NC(=O)C1(O)C(O)C2(CC)C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)C14)C32)C(C)C- InChIKey
BOELCLFVOBIXIF-UHFFFAOYSA-N- Molecular formula
- C51H72N5O10P
- Average molar mass
- 946.1 g/mol
- Monoisotopic mass
- 945.50168051
Names & identifiers
- Preferred name
- Methyl 9-(3-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl)-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate
- IUPAC
- methyl 13-[10-[(1-diethoxyphosphoryl-2-methylpropyl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Names & synonyms
Methyl 9-(3-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl)-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate
Database identifiers
- CAS
123286-00-0- PubChem CID
- 119181
- DTXSID
DTXSID10153930
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 14
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,920
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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