methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate

C32H37F2NO6 — CID 58392726

IUPACmethyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)c1
InChIInChI=1S/C32H37F2NO6/c1-29-8-7-21(37)11-24(29)25(33)12-23-22-10-20-15-35(14-18-5-4-6-19(9-18)28(40)41-3)17-31(20,27(39)16-36)30(22,2)13-26(38)32(23,29)34/h4-9,11,20,22-23,25-26,36,38H,10,12-17H2,1-3H3/t20-,22-,23-,25-,26-,29-,30-,31+,32-/m0/s1
InChIKeyYJVOEBWAPAZVME-IPISYJBKSA-N
MW569.65 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate

methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate (PubChem CID 58392726) has the molecular formula C32H37F2NO6 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate
PubChem CID58392726
Molecular FormulaC32H37F2NO6
Molecular Weight569.65 g/mol
Exact Mass569.26
IUPAC Namemethyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)c1
InChIInChI=1S/C32H37F2NO6/c1-29-8-7-21(37)11-24(29)25(33)12-23-22-10-20-15-35(14-18-5-4-6-19(9-18)28(40)41-3)17-31(20,27(39)16-36)30(22,2)13-26(38)32(23,29)34/h4-9,11,20,22-23,25-26,36,38H,10,12-17H2,1-3H3/t20-,22-,23-,25-,26-,29-,30-,31+,32-/m0/s1
InChIKeyYJVOEBWAPAZVME-IPISYJBKSA-N
XLogP3.38
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate (CID 58392726) is methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate is COC(=O)c1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)c1.
What is the InChIKey of methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate?
The InChIKey is YJVOEBWAPAZVME-IPISYJBKSA-N. The full InChI is InChI=1S/C32H37F2NO6/c1-29-8-7-21(37)11-24(29)25(33)12-23-22-10-20-15-35(14-18-5-4-6-19(9-18)28(40)41-3)17-31(20,27(39)16-36)30(22,2)13-26(38)32(23,29)34/h4-9,11,20,22-23,25-26,36,38H,10,12-17H2,1-3H3/t20-,22-,23-,25-,26-,29-,30-,31+,32-/m0/s1.
What are the key properties of methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate?
methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate has a molecular weight of 569.65 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate is sourced from PubChem (CID 58392726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).