8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H39F2NO3 — CID 76774606

About 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 76774606) has the molecular formula C32H39F2NO3 and a molecular weight of 523.66 g/mol. Its IUPAC name is 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 76774606
• Molecular Formula: C32H39F2NO3
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.29
• IUPAC Name: 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CC(=O)C12CN(CCCc3ccccc3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
• InChI: InChI=1S/C32H39F2NO3/c1-20(36)31-19-35(13-7-10-21-8-5-4-6-9-21)18-22(31)14-24-25-16-27(33)26-15-23(37)11-12-29(26,2)32(25,34)28(38)17-30(24,31)3/h4-6,8-9,11-12,15,22,24-25,27-28,38H,7,10,13-14,16-19H2,1-3H3
• InChIKey: NXHSFRFHESLPSD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 76774606) is 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(=O)C12CN(CCCc3ccccc3)CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.

What is the InChIKey of 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is NXHSFRFHESLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO3/c1-20(36)31-19-35(13-7-10-21-8-5-4-6-9-21)18-22(31)14-24-25-16-27(33)26-15-23(37)11-12-29(26,2)32(25,34)28(38)17-30(24,31)3/h4-6,8-9,11-12,15,22,24-25,27-28,38H,7,10,13-14,16-19H2,1-3H3.

What are the key properties of 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 523.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-acetyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 76774606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).