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

C30H34ClF2NO3 — CID 58392650

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(=O)[C@@]12CN(Cc3cccc(Cl)c3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C30H34ClF2NO3/c1-17(35)29-16-34(14-18-5-4-6-20(31)9-18)15-19(29)10-22-23-12-25(32)24-11-21(36)7-8-27(24,2)30(23,33)26(37)13-28(22,29)3/h4-9,11,19,22-23,25-26,37H,10,12-16H2,1-3H3/t19-,22-,23-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyNGSNRDAYUOZWAA-YXEVYBQMSA-N
MW530.06 g/mol
LogP5.28
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 58392650) has the molecular formula C30H34ClF2NO3 and a molecular weight of 530.06 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID58392650
Molecular FormulaC30H34ClF2NO3
Molecular Weight530.06 g/mol
Exact Mass529.22
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(=O)[C@@]12CN(Cc3cccc(Cl)c3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C30H34ClF2NO3/c1-17(35)29-16-34(14-18-5-4-6-20(31)9-18)15-19(29)10-22-23-12-25(32)24-11-21(36)7-8-27(24,2)30(23,33)26(37)13-28(22,29)3/h4-9,11,19,22-23,25-26,37H,10,12-16H2,1-3H3/t19-,22-,23-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyNGSNRDAYUOZWAA-YXEVYBQMSA-N
XLogP5.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 58392650) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(=O)[C@@]12CN(Cc3cccc(Cl)c3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is NGSNRDAYUOZWAA-YXEVYBQMSA-N. The full InChI is InChI=1S/C30H34ClF2NO3/c1-17(35)29-16-34(14-18-5-4-6-20(31)9-18)15-19(29)10-22-23-12-25(32)24-11-21(36)7-8-27(24,2)30(23,33)26(37)13-28(22,29)3/h4-9,11,19,22-23,25-26,37H,10,12-16H2,1-3H3/t19-,22-,23-,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-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)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 530.06 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 58392650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).