[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C32H45F2NO5 — CID 58392717

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 58392717) has the molecular formula C32H45F2NO5 and a molecular weight of 561.71 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• PubChem CID: 58392717
• Molecular Formula: C32H45F2NO5
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.33
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• SMILES: CCCC(CCC)N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)C1
• InChI: InChI=1S/C32H45F2NO5/c1-6-8-21(9-7-2)35-16-20-12-23-24-14-26(33)25-13-22(37)10-11-29(25,4)32(24,34)27(38)15-30(23,5)31(20,18-35)28(39)17-40-19(3)36/h10-11,13,20-21,23-24,26-27,38H,6-9,12,14-18H2,1-5H3/t20-,23-,24-,26-,27-,29-,30-,31+,32-/m0/s1
• InChIKey: KMKFSCJFDMTFLP-XGSXJOIBSA-N
• XLogP: 4.93
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 58392717) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CCCC(CCC)N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)C1.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The InChIKey is KMKFSCJFDMTFLP-XGSXJOIBSA-N. The full InChI is InChI=1S/C32H45F2NO5/c1-6-8-21(9-7-2)35-16-20-12-23-24-14-26(33)25-13-22(37)10-11-29(25,4)32(24,34)27(38)15-30(23,5)31(20,18-35)28(39)17-40-19(3)36/h10-11,13,20-21,23-24,26-27,38H,6-9,12,14-18H2,1-5H3/t20-,23-,24-,26-,27-,29-,30-,31+,32-/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 561.71 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58392717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).