Basic information
- CAS
35478-77-4- Standard SMILES
CCC1=C[C@H]2C[C@H](C(=O)OC)c3[nH]c4ccccc4c3CCN(C1)C2- InChIKey
DVKSNWMGQWIOHA-YJBOKZPZSA-N- Molecular formula
- C21H26N2O2
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.19942808
Names & identifiers
- Preferred name
- methyl (13S,15R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
- IUPAC
- methyl (13S,15R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
- English name
- 16α-Carbomethoxycleavamine
- Molecular formula
- C21H26N2O2
- Molecular weight
- 338.44
Names & synonyms
35478-77-416alpha-CarbomethoxycleavamineDTXSID001110276Methyl (3R,7R,9S)-5-ethyl-2,4,7,8,9,10-hexahydro-1H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate18-Carbomethoxycleavamine18S-Carbomethoxycleavamine16α-Carbomethoxycleavamine(7R,9S)-5-Ethyl-1,4,7,8,9,10-hexahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylic acid methyl ester1H-3,7-Methanoazacycloundecino[5,4-b]indole-9-carboxylic acid, 5-ethyl-2,4,7,8,9,10-hexahydro-, methyl ester, (3R,7R,9S)-
Database identifiers
- CAS
35478-77-4- PubChem CID
- 14947741
- DTXSID
DTXSID001110276- Nikkaji
- J117.935G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Boiling point
- 507.4 · 507.4±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 16.93 · 16.93±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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