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1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

HCID 178809231
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Basic information

CAS
466-45-5
Standard SMILES
CC[C@@]12CCCN3CC[C@]4(c5ccc(OC)c(O)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
InChIKey
CITPXCNSMZMNIW-BRKWEVRTSA-N
Molecular formula
C22H30N2O3
Average molar mass
370.5 g/mol

Overview

1-Acetyl-16-methoxy-aspidospermidin-17-ol has been reported in Geissospermum argenteum, Aspidosperma marcgravianum, and Aspidosperma excelsum with data available.

Names & identifiers

Preferred name
1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
IUPAC
1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
English name
Aspidocarpine
Molecular formula
C22H30N2O3
Molecular weight
370.49

Names & synonyms

CHEMBL1173074Aspidocarpine1-Acetyl-16-methoxyaspidospermidin-17-olEthanone, 1-(17-hydroxy-16-methoxyaspidospermidin-1-yl)-

Database identifiers

CAS
466-45-5
Nikkaji
J39.330D

Properties

Computed structural propertiesFilling in

XLogP
3
Topological polar surface area
53 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
27
Formal charge
0
Complexity
627

Physicochemical properties

Melting point
168.5 · 168.5-169.5 °C
Boiling point
572.287 · 572.287±50.00 °C(Press: 760.00 Torr)(predicted)
Density
1.276 · 1.276±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
9.655 · 9.655±0.40(predicted)

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