[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate

C40H64N2O4S — CID 99652194

About [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate (PubChem CID 99652194) has the molecular formula C40H64N2O4S and a molecular weight of 669.03 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate
• PubChem CID: 99652194
• Molecular Formula: C40H64N2O4S
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.46
• IUPAC Name: [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1
• InChI: InChI=1S/C40H64N2O4S/c1-8-25-42(26-9-2)47(44,45)33-16-14-31(15-17-33)41-38(43)46-32-21-23-39(6)30(27-32)13-18-34-36-20-19-35(29(5)12-10-11-28(3)4)40(36,7)24-22-37(34)39/h13-17,28-29,32,34-37H,8-12,18-27H2,1-7H3,(H,41,43)/t29-,32+,34-,35+,36-,37-,39-,40+/m0/s1
• InChIKey: XHBISYDVZYXDCE-YDTCCMKHSA-N
• XLogP: 10.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate?

The IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate (CID 99652194) is [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate.

What is the SMILES notation for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate?

The canonical SMILES for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate is CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1.

What is the InChIKey of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate?

The InChIKey is XHBISYDVZYXDCE-YDTCCMKHSA-N. The full InChI is InChI=1S/C40H64N2O4S/c1-8-25-42(26-9-2)47(44,45)33-16-14-31(15-17-33)41-38(43)46-32-21-23-39(6)30(27-32)13-18-34-36-20-19-35(29(5)12-10-11-28(3)4)40(36,7)24-22-37(34)39/h13-17,28-29,32,34-37H,8-12,18-27H2,1-7H3,(H,41,43)/t29-,32+,34-,35+,36-,37-,39-,40+/m0/s1.

What are the key properties of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate?

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate has a molecular weight of 669.03 g/mol, XLogP of 10.46, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(dipropylsulfamoyl)phenyl]carbamate is sourced from PubChem (CID 99652194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).