methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

C33H41N3O6S — CID 91456438

About methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (PubChem CID 91456438) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
• PubChem CID: 91456438
• Molecular Formula: C33H41N3O6S
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.27
• IUPAC Name: methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
• SMILES: COC(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(CC(O)NS(=O)(=O)N(C)C4CC4)cc3n1C2
• InChI: InChI=1S/C33H41N3O6S/c1-35(22-10-11-22)43(39,40)34-29(37)16-20-9-13-25-28(15-20)36-19-33(32(38)42-3)18-27(33)26-17-23(41-2)12-14-24(26)31(36)30(25)21-7-5-4-6-8-21/h9,12-15,17,21-22,27,29,34,37H,4-8,10-11,16,18-19H2,1-3H3
• InChIKey: WYGUBKHQZITMCM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The IUPAC name of methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (CID 91456438) is methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

What is the SMILES notation for methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The canonical SMILES for methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is COC(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(CC(O)NS(=O)(=O)N(C)C4CC4)cc3n1C2.

What is the InChIKey of methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The InChIKey is WYGUBKHQZITMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-35(22-10-11-22)43(39,40)34-29(37)16-20-9-13-25-28(15-20)36-19-33(32(38)42-3)18-27(33)26-17-23(41-2)12-14-24(26)31(36)30(25)21-7-5-4-6-8-21/h9,12-15,17,21-22,27,29,34,37H,4-8,10-11,16,18-19H2,1-3H3.

What are the key properties of methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate has a molecular weight of 607.77 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 19-cyclohexyl-15-[2-[[cyclopropyl(methyl)sulfamoyl]amino]-2-hydroxyethyl]-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is sourced from PubChem (CID 91456438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).