1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea

C37H58N2O5S — CID 121369972

About 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea

1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea (PubChem CID 121369972) has the molecular formula C37H58N2O5S and a molecular weight of 642.95 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea
• PubChem CID: 121369972
• Molecular Formula: C37H58N2O5S
• Molecular Weight: 642.95 g/mol
• Exact Mass: 642.41
• IUPAC Name: 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea
• SMILES: CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(C5CCCCC5)cc4)CC[C@H]3[C@@H]2[C@@H]1O
• InChI: InChI=1S/C37H58N2O5S/c1-5-28-32-21-26(40)17-19-37(32,4)31-18-20-36(3)29(15-16-30(36)33(31)34(28)41)23(2)22-38-35(42)39-45(43,44)27-13-11-25(12-14-27)24-9-7-6-8-10-24/h11-14,23-24,26,28-34,40-41H,5-10,15-22H2,1-4H3,(H2,38,39,42)/t23-,26-,28-,29-,30+,31+,32?,33+,34-,36?,37?/m1/s1
• InChIKey: QCCXMWAHSHKDGX-WIUUIIQGSA-N
• XLogP: 6.99
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.95
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea?

The IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea (CID 121369972) is 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea.

What is the SMILES notation for 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea?

The canonical SMILES for 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea is CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(C5CCCCC5)cc4)CC[C@H]3[C@@H]2[C@@H]1O.

What is the InChIKey of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea?

The InChIKey is QCCXMWAHSHKDGX-WIUUIIQGSA-N. The full InChI is InChI=1S/C37H58N2O5S/c1-5-28-32-21-26(40)17-19-37(32,4)31-18-20-36(3)29(15-16-30(36)33(31)34(28)41)23(2)22-38-35(42)39-45(43,44)27-13-11-25(12-14-27)24-9-7-6-8-10-24/h11-14,23-24,26,28-34,40-41H,5-10,15-22H2,1-4H3,(H2,38,39,42)/t23-,26-,28-,29-,30+,31+,32?,33+,34-,36?,37?/m1/s1.

What are the key properties of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea?

1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea has a molecular weight of 642.95 g/mol, XLogP of 6.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea is sourced from PubChem (CID 121369972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).