cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate

C29H29ClF2N2O5 — CID 66548646

About cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate

cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (PubChem CID 66548646) has the molecular formula C29H29ClF2N2O5 and a molecular weight of 559.01 g/mol. Its IUPAC name is cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
• PubChem CID: 66548646
• Molecular Formula: C29H29ClF2N2O5
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.17
• IUPAC Name: cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C29H29ClF2N2O5/c1-26-8-7-19(35)12-22(26)23(31)13-21-20-11-16-15-34(18-5-3-17(30)4-6-18)39-29(16,25(37)38-10-9-33)27(20,2)14-24(36)28(21,26)32/h3-8,12,16,20-21,23-24,36H,10-11,13-15H2,1-2H3/t16-,20-,21-,23-,24-,26-,27-,28-,29-/m0/s1
• InChIKey: GYLKDYYRHYVLDF-XQFWHJGMSA-N
• XLogP: 4.44
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

The IUPAC name of cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (CID 66548646) is cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.

What is the SMILES notation for cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

The canonical SMILES for cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

The InChIKey is GYLKDYYRHYVLDF-XQFWHJGMSA-N. The full InChI is InChI=1S/C29H29ClF2N2O5/c1-26-8-7-19(35)12-22(26)23(31)13-21-20-11-16-15-34(18-5-3-17(30)4-6-18)39-29(16,25(37)38-10-9-33)27(20,2)14-24(36)28(21,26)32/h3-8,12,16,20-21,23-24,36H,10-11,13-15H2,1-2H3/t16-,20-,21-,23-,24-,26-,27-,28-,29-/m0/s1.

What are the key properties of cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate has a molecular weight of 559.01 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is sourced from PubChem (CID 66548646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).