(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C29H34F3NO3S — CID 88914815

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-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-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 88914815) has the molecular formula C29H34F3NO3S and a molecular weight of 533.66 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-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-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 88914815
• Molecular Formula: C29H34F3NO3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@]1(C)C[C@H]1CN(Cc3cccs3)C[C@]12C(=O)CF
• InChI: InChI=1S/C29H34F3NO3S/c1-25-7-6-18(34)9-20(25)21(31)10-22-26(2)11-17-14-33(15-19-5-4-8-37-19)16-28(17,24(36)13-30)27(26,3)12-23(35)29(22,25)32/h4-9,17,21-23,35H,10-16H2,1-3H3/t17-,21-,22-,23-,25-,26-,27-,28+,29-/m0/s1
• InChIKey: SYOJLUCOYLJKPV-IKYIKFGKSA-N
• XLogP: 5.02
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-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-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 88914815) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-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-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-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-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@]1(C)C[C@H]1CN(Cc3cccs3)C[C@]12C(=O)CF.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is SYOJLUCOYLJKPV-IKYIKFGKSA-N. The full InChI is InChI=1S/C29H34F3NO3S/c1-25-7-6-18(34)9-20(25)21(31)10-22-26(2)11-17-14-33(15-19-5-4-8-37-19)16-28(17,24(36)13-30)27(26,3)12-23(35)29(22,25)32/h4-9,17,21-23,35H,10-16H2,1-3H3/t17-,21-,22-,23-,25-,26-,27-,28+,29-/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-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-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 533.66 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 88914815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).