(16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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

C30H34F3N5O4S — CID 163246063

About (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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

(16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 (PubChem CID 163246063) has the molecular formula C30H34F3N5O4S and a molecular weight of 617.69 g/mol. Its IUPAC name is (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 Properties

• Compound Name: (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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
• PubChem CID: 163246063
• Molecular Formula: C30H34F3N5O4S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.23
• IUPAC Name: (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C[C@@H](CN(CC(F)(F)F)C[C@H]1CC(C)C)O2
• InChI: InChI=1S/C30H34F3N5O4S/c1-18(2)11-22-14-37(17-30(31,32)33)15-23-16-38(22)28(39)21-9-6-10-24(12-21)43(40,41)36-29-34-25(13-26(35-29)42-23)27-19(3)7-5-8-20(27)4/h5-10,12-13,18,22-23H,11,14-17H2,1-4H3,(H,34,35,36)/t22-,23-/m1/s1
• InChIKey: HOCKJRDXMKODRL-DHIUTWEWSA-N
• XLogP: 5.06
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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?

The IUPAC name of (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 (CID 163246063) is (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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.

What is the SMILES notation for (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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?

The canonical SMILES for (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C[C@@H](CN(CC(F)(F)F)C[C@H]1CC(C)C)O2.

What is the InChIKey of (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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?

The InChIKey is HOCKJRDXMKODRL-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H34F3N5O4S/c1-18(2)11-22-14-37(17-30(31,32)33)15-23-16-38(22)28(39)21-9-6-10-24(12-21)43(40,41)36-29-34-25(13-26(35-29)42-23)27-19(3)7-5-8-20(27)4/h5-10,12-13,18,22-23H,11,14-17H2,1-4H3,(H,34,35,36)/t22-,23-/m1/s1.

What are the key properties of (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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?

(16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 has a molecular weight of 617.69 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-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 is sourced from PubChem (CID 163246063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).