[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate

C34H38ClF2NO6 — CID 73389673

IUPAC[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)COC(=O)C4CCCC4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C34H38ClF2NO6/c1-31-12-11-23(39)14-26(31)27(36)15-25-24-13-20-17-38(22-9-7-21(35)8-10-22)44-34(20,32(24,2)16-28(40)33(25,31)37)29(41)18-43-30(42)19-5-3-4-6-19/h7-12,14,19-20,24-25,27-28,40H,3-6,13,15-18H2,1-2H3/t20-,24-,25-,27-,28-,31-,32-,33-,34-/m0/s1
InChIKeyKVVWBWLMLHAGOD-KJZREIRBSA-N
MW630.13 g/mol
LogP5.68
Rot. Bonds5

About [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate

[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate (PubChem CID 73389673) has the molecular formula C34H38ClF2NO6 and a molecular weight of 630.13 g/mol. Its IUPAC name is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate
PubChem CID73389673
Molecular FormulaC34H38ClF2NO6
Molecular Weight630.13 g/mol
Exact Mass629.24
IUPAC Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)COC(=O)C4CCCC4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C34H38ClF2NO6/c1-31-12-11-23(39)14-26(31)27(36)15-25-24-13-20-17-38(22-9-7-21(35)8-10-22)44-34(20,32(24,2)16-28(40)33(25,31)37)29(41)18-43-30(42)19-5-3-4-6-19/h7-12,14,19-20,24-25,27-28,40H,3-6,13,15-18H2,1-2H3/t20-,24-,25-,27-,28-,31-,32-,33-,34-/m0/s1
InChIKeyKVVWBWLMLHAGOD-KJZREIRBSA-N
XLogP5.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.13
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate?
The IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate (CID 73389673) is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)COC(=O)C4CCCC4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate?
The InChIKey is KVVWBWLMLHAGOD-KJZREIRBSA-N. The full InChI is InChI=1S/C34H38ClF2NO6/c1-31-12-11-23(39)14-26(31)27(36)15-25-24-13-20-17-38(22-9-7-21(35)8-10-22)44-34(20,32(24,2)16-28(40)33(25,31)37)29(41)18-43-30(42)19-5-3-4-6-19/h7-12,14,19-20,24-25,27-28,40H,3-6,13,15-18H2,1-2H3/t20-,24-,25-,27-,28-,31-,32-,33-,34-/m0/s1.
What are the key properties of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate?
[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate has a molecular weight of 630.13 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate is sourced from PubChem (CID 73389673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).