(10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C37H44N4O3S — CID 170409467

About (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170409467) has the molecular formula C37H44N4O3S and a molecular weight of 624.85 g/mol. Its IUPAC name is (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

• Compound Name: (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• PubChem CID: 170409467
• Molecular Formula: C37H44N4O3S
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.31
• IUPAC Name: (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC1CCCCC1)[C@@H](c1ccc(C(C)(C)C)cc1)O2
• InChI: InChI=1S/C37H44N4O3S/c1-24-11-9-12-25(2)34(24)31-23-33-40-36(39-31)41-45(42,43)30-16-10-15-29(22-30)38-32(21-26-13-7-6-8-14-26)35(44-33)27-17-19-28(20-18-27)37(3,4)5/h9-12,15-20,22-23,26,32,35,38H,6-8,13-14,21H2,1-5H3,(H,39,40,41)/t32-,35-/m1/s1
• InChIKey: BMHHQZLVJKBEBJ-FHPVIJFVSA-N
• XLogP: 8.74
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The IUPAC name of (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170409467) is (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

What is the SMILES notation for (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The canonical SMILES for (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC1CCCCC1)[C@@H](c1ccc(C(C)(C)C)cc1)O2.

What is the InChIKey of (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The InChIKey is BMHHQZLVJKBEBJ-FHPVIJFVSA-N. The full InChI is InChI=1S/C37H44N4O3S/c1-24-11-9-12-25(2)34(24)31-23-33-40-36(39-31)41-45(42,43)30-16-10-15-29(22-30)38-32(21-26-13-7-6-8-14-26)35(44-33)27-17-19-28(20-18-27)37(3,4)5/h9-12,15-20,22-23,26,32,35,38H,6-8,13-14,21H2,1-5H3,(H,39,40,41)/t32-,35-/m1/s1.

What are the key properties of (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

(10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 624.85 g/mol, XLogP of 8.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170409467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).