(16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen

C34H43F2N5O4S — CID 163245933

About (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen

(16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen (PubChem CID 163245933) has the molecular formula C34H43F2N5O4S and a molecular weight of 655.81 g/mol. Its IUPAC name is (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen.

Molecular Properties

• Compound Name: (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen
• PubChem CID: 163245933
• Molecular Formula: C34H43F2N5O4S
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.30
• IUPAC Name: (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(C3CCC(F)(F)CC3)[C@H](CC(C)C)[C@H](C1)O2.[H][H]
• InChI: InChI=1S/C34H41F2N5O4S.H2/c1-21(2)17-28-29-20-40(15-16-41(28)25-11-13-34(35,36)14-12-25)32(42)24-9-6-10-26(18-24)46(43,44)39-33-37-27(19-30(38-33)45-29)31-22(3)7-5-8-23(31)4;/h5-10,18-19,21,25,28-29H,11-17,20H2,1-4H3,(H,37,38,39);1H/t28-,29+;/m1./s1
• InChIKey: IOJXEYPRJPJGEK-XZVFQGBBSA-N
• XLogP: 6.32
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen?

The IUPAC name of (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen (CID 163245933) is (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen.

What is the SMILES notation for (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen?

The canonical SMILES for (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(C3CCC(F)(F)CC3)[C@H](CC(C)C)[C@H](C1)O2.[H][H].

What is the InChIKey of (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen?

The InChIKey is IOJXEYPRJPJGEK-XZVFQGBBSA-N. The full InChI is InChI=1S/C34H41F2N5O4S.H2/c1-21(2)17-28-29-20-40(15-16-41(28)25-11-13-34(35,36)14-12-25)32(42)24-9-6-10-26(18-24)46(43,44)39-33-37-27(19-30(38-33)45-29)31-22(3)7-5-8-23(31)4;/h5-10,18-19,21,25,28-29H,11-17,20H2,1-4H3,(H,37,38,39);1H/t28-,29+;/m1./s1.

What are the key properties of (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen?

(16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen has a molecular weight of 655.81 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,17R)-18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-17-(2-methylpropyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one;molecular hydrogen is sourced from PubChem (CID 163245933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).