(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)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

C30H33F4NO3 — CID 58392794

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 58392794) has the molecular formula C30H33F4NO3 and a molecular weight of 531.59 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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: 58392794
• Molecular Formula: C30H33F4NO3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)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
• SMILES: CC(=O)[C@@]12CN(Cc3cc(F)cc(F)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
• InChI: InChI=1S/C30H33F4NO3/c1-16(36)29-15-35(13-17-6-19(31)9-20(32)7-17)14-18(29)8-22-23-11-25(33)24-10-21(37)4-5-27(24,2)30(23,34)26(38)12-28(22,29)3/h4-7,9-10,18,22-23,25-26,38H,8,11-15H2,1-3H3/t18-,22-,23-,25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: GXHZIZPZHRGRAY-DHGCGDLMSA-N
• XLogP: 4.90
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 58392794) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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(Cc3cc(F)cc(F)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-[(3,5-difluorophenyl)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 GXHZIZPZHRGRAY-DHGCGDLMSA-N. The full InChI is InChI=1S/C30H33F4NO3/c1-16(36)29-15-35(13-17-6-19(31)9-20(32)7-17)14-18(29)8-22-23-11-25(33)24-10-21(37)4-5-27(24,2)30(23,34)26(38)12-28(22,29)3/h4-7,9-10,18,22-23,25-26,38H,8,11-15H2,1-3H3/t18-,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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 531.59 g/mol, XLogP of 4.90, 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-[(3,5-difluorophenyl)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 58392794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).