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

C29H32F2N2O5 — CID 58392782

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5cccnc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H32F2N2O5/c1-26-6-5-18(35)9-21(26)22(30)10-20-19-8-17-13-33(25(38)16-4-3-7-32-12-16)15-28(17,24(37)14-34)27(19,2)11-23(36)29(20,26)31/h3-7,9,12,17,19-20,22-23,34,36H,8,10-11,13-15H2,1-2H3/t17-,19-,20-,22-,23-,26-,27-,28+,29-/m0/s1
InChIKeyUYWDHTRENWNCEF-OJONCCNBSA-N
MW526.58 g/mol
LogP2.63
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 58392782) has the molecular formula C29H32F2N2O5 and a molecular weight of 526.58 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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID58392782
Molecular FormulaC29H32F2N2O5
Molecular Weight526.58 g/mol
Exact Mass526.23
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5cccnc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H32F2N2O5/c1-26-6-5-18(35)9-21(26)22(30)10-20-19-8-17-13-33(25(38)16-4-3-7-32-12-16)15-28(17,24(37)14-34)27(19,2)11-23(36)29(20,26)31/h3-7,9,12,17,19-20,22-23,34,36H,8,10-11,13-15H2,1-2H3/t17-,19-,20-,22-,23-,26-,27-,28+,29-/m0/s1
InChIKeyUYWDHTRENWNCEF-OJONCCNBSA-N
XLogP2.63
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 58392782) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5cccnc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is UYWDHTRENWNCEF-OJONCCNBSA-N. The full InChI is InChI=1S/C29H32F2N2O5/c1-26-6-5-18(35)9-21(26)22(30)10-20-19-8-17-13-33(25(38)16-4-3-7-32-12-16)15-28(17,24(37)14-34)27(19,2)11-23(36)29(20,26)31/h3-7,9,12,17,19-20,22-23,34,36H,8,10-11,13-15H2,1-2H3/t17-,19-,20-,22-,23-,26-,27-,28+,29-/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-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 526.58 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(pyridine-3-carbonyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 58392782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).