(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid

C34H44N4O7S — CID 163733057

About (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid

(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid (PubChem CID 163733057) has the molecular formula C34H44N4O7S and a molecular weight of 652.81 g/mol. Its IUPAC name is (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid
• PubChem CID: 163733057
• Molecular Formula: C34H44N4O7S
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.29
• IUPAC Name: (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid
• SMILES: COc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H44N4O7S/c1-36(15-17-45-18-16-37(2)46(35,42)43)33(41)34-14-13-28(34)27-20-24(44-3)10-12-25(27)31-30(22-7-5-4-6-8-22)26-11-9-23(32(39)40)19-29(26)38(31)21-34/h9-12,19-20,22,28H,4-8,13-18,21H2,1-3H3,(H,39,40)(H2,35,42,43)/t28-,34-/m1/s1
• InChIKey: LBGJHVQGSXJFJV-XQJOSWFISA-N
• XLogP: 4.55
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid?

The IUPAC name of (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid (CID 163733057) is (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid.

What is the SMILES notation for (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid?

The canonical SMILES for (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid is COc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid?

The InChIKey is LBGJHVQGSXJFJV-XQJOSWFISA-N. The full InChI is InChI=1S/C34H44N4O7S/c1-36(15-17-45-18-16-37(2)46(35,42)43)33(41)34-14-13-28(34)27-20-24(44-3)10-12-25(27)31-30(22-7-5-4-6-8-22)26-11-9-23(32(39)40)19-29(26)38(31)21-34/h9-12,19-20,22,28H,4-8,13-18,21H2,1-3H3,(H,39,40)(H2,35,42,43)/t28-,34-/m1/s1.

What are the key properties of (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid?

(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid has a molecular weight of 652.81 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid is sourced from PubChem (CID 163733057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).