Basic information
- CAS
55123-71-2- Standard SMILES
COC(=O)C(O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32- InChIKey
AEWFJNURKPOTDQ-GURBKYCJSA-N- Molecular formula
- C23H30N2O5
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.21547206
Names & identifiers
- Preferred name
- methyl 2-[(1R,9R,12S,19S)-8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]-2-hydroxyacetate
- IUPAC
- methyl 2-[(1R,9R,12S,19S)-8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]-2-hydroxyacetate
- English name
- 1-Acetyl-20-hydroxy-17-methoxyaspidospermidin-21-oic acid methyl ester
- Molecular formula
- C23H30N2O5
- Molecular weight
- 414.49
Names & synonyms
PubChem ID: 222942681-Acetyl-20-hydroxy-17-methoxyaspidospermidin-21-oic acid methyl esterAspidospermidin-21-oic acid, 1-acetyl-20-hydroxy-17-methoxy-, methyl ester (9CI)
Database identifiers
- CAS
55123-71-2- PubChem CID
- 22294268
- Nikkaji
- J143.743G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 730
Physicochemical properties
- Boiling point
- 607 · 607.0±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 12.78 · 12.78±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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