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

C31H37F2NO4 — CID 71245282

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCc1ccc(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)cc1
InChIInChI=1S/C31H37F2NO4/c1-18-4-6-19(7-5-18)14-34-15-20-10-22-23-12-25(32)24-11-21(36)8-9-28(24,2)31(23,33)26(37)13-29(22,3)30(20,17-34)27(38)16-35/h4-9,11,20,22-23,25-26,35,37H,10,12-17H2,1-3H3/t20-,22-,23-,25-,26-,28-,29-,30+,31-/m0/s1
InChIKeyUUHWUZKGTKYLGH-MIWRREBKSA-N
MW525.64 g/mol
LogP3.90
Rot. Bonds4

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

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 71245282) has the molecular formula C31H37F2NO4 and a molecular weight of 525.64 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID71245282
Molecular FormulaC31H37F2NO4
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCc1ccc(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)cc1
InChIInChI=1S/C31H37F2NO4/c1-18-4-6-19(7-5-18)14-34-15-20-10-22-23-12-25(32)24-11-21(36)8-9-28(24,2)31(23,33)26(37)13-29(22,3)30(20,17-34)27(38)16-35/h4-9,11,20,22-23,25-26,35,37H,10,12-17H2,1-3H3/t20-,22-,23-,25-,26-,28-,29-,30+,31-/m0/s1
InChIKeyUUHWUZKGTKYLGH-MIWRREBKSA-N
XLogP3.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 71245282) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cc1ccc(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)cc1.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is UUHWUZKGTKYLGH-MIWRREBKSA-N. The full InChI is InChI=1S/C31H37F2NO4/c1-18-4-6-19(7-5-18)14-34-15-20-10-22-23-12-25(32)24-11-21(36)8-9-28(24,2)31(23,33)26(37)13-29(22,3)30(20,17-34)27(38)16-35/h4-9,11,20,22-23,25-26,35,37H,10,12-17H2,1-3H3/t20-,22-,23-,25-,26-,28-,29-,30+,31-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 525.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(4-methylphenyl)methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 71245282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).