(8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide

C40H52N4O5S — CID 154561795

About (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide

(8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide (PubChem CID 154561795) has the molecular formula C40H52N4O5S and a molecular weight of 700.95 g/mol. Its IUPAC name is (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide.

Molecular Properties

• Compound Name: (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
• PubChem CID: 154561795
• Molecular Formula: C40H52N4O5S
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.37
• IUPAC Name: (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
• SMILES: COc1ccc2c(c1)[C@@H]1[C@H](C)[C@]1(C(=O)N[C@H]1CC3(C)CCC1C3(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C40H52N4O5S/c1-23-34-29-20-26(49-7)14-16-27(29)35-33(24-11-9-8-10-12-24)28-15-13-25(36(45)42-50(47,48)43(5)6)19-32(28)44(35)22-40(23,34)37(46)41-31-21-39(4)18-17-30(31)38(39,2)3/h13-16,19-20,23-24,30-31,34H,8-12,17-18,21-22H2,1-7H3,(H,41,46)(H,42,45)/t23-,30?,31-,34-,39?,40+/m0/s1
• InChIKey: AAWYEOMDGDJNLC-FMKKSAAJSA-N
• XLogP: 6.97
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide?

The IUPAC name of (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide (CID 154561795) is (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide.

What is the SMILES notation for (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide?

The canonical SMILES for (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide is COc1ccc2c(c1)[C@@H]1[C@H](C)[C@]1(C(=O)N[C@H]1CC3(C)CCC1C3(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide?

The InChIKey is AAWYEOMDGDJNLC-FMKKSAAJSA-N. The full InChI is InChI=1S/C40H52N4O5S/c1-23-34-29-20-26(49-7)14-16-27(29)35-33(24-11-9-8-10-12-24)28-15-13-25(36(45)42-50(47,48)43(5)6)19-32(28)44(35)22-40(23,34)37(46)41-31-21-39(4)18-17-30(31)38(39,2)3/h13-16,19-20,23-24,30-31,34H,8-12,17-18,21-22H2,1-7H3,(H,41,46)(H,42,45)/t23-,30?,31-,34-,39?,40+/m0/s1.

What are the key properties of (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide?

(8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide has a molecular weight of 700.95 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R)-19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-N-[(2S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide is sourced from PubChem (CID 154561795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).