[(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate

C32H38ClN3O6 — CID 59315692

IUPAC[(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCc4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C32H38ClN3O6/c1-5-30-12-7-14-36-15-13-31(26(30)36)24-11-10-23(40-4)17-25(24)35(3)27(31)32(39,28(30)42-20(2)37)19-34-29(38)41-18-21-8-6-9-22(33)16-21/h6-12,16-17,26-28,39H,5,13-15,18-19H2,1-4H3,(H,34,38)/t26-,27+,28+,30+,31+,32-/m0/s1
InChIKeyGDVNDUSOPWXWDW-IXOZPJKNSA-N
MW596.12 g/mol
LogP4.05
Rot. Bonds7

About [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate

[(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate (PubChem CID 59315692) has the molecular formula C32H38ClN3O6 and a molecular weight of 596.12 g/mol. Its IUPAC name is [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
PubChem CID59315692
Molecular FormulaC32H38ClN3O6
Molecular Weight596.12 g/mol
Exact Mass595.24
IUPAC Name[(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCc4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C32H38ClN3O6/c1-5-30-12-7-14-36-15-13-31(26(30)36)24-11-10-23(40-4)17-25(24)35(3)27(31)32(39,28(30)42-20(2)37)19-34-29(38)41-18-21-8-6-9-22(33)16-21/h6-12,16-17,26-28,39H,5,13-15,18-19H2,1-4H3,(H,34,38)/t26-,27+,28+,30+,31+,32-/m0/s1
InChIKeyGDVNDUSOPWXWDW-IXOZPJKNSA-N
XLogP4.05
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.12
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
The IUPAC name of [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate (CID 59315692) is [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate.
What is the SMILES notation for [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
The canonical SMILES for [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCc4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32.
What is the InChIKey of [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
The InChIKey is GDVNDUSOPWXWDW-IXOZPJKNSA-N. The full InChI is InChI=1S/C32H38ClN3O6/c1-5-30-12-7-14-36-15-13-31(26(30)36)24-11-10-23(40-4)17-25(24)35(3)27(31)32(39,28(30)42-20(2)37)19-34-29(38)41-18-21-8-6-9-22(33)16-21/h6-12,16-17,26-28,39H,5,13-15,18-19H2,1-4H3,(H,34,38)/t26-,27+,28+,30+,31+,32-/m0/s1.
What are the key properties of [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?
[(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate has a molecular weight of 596.12 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,11R,12R,19R)-10-[[(3-chlorophenyl)methoxycarbonylamino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate is sourced from PubChem (CID 59315692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).