1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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

C35H56N2O5S — CID 134557781

About 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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 134557781) has the molecular formula C35H56N2O5S and a molecular weight of 616.91 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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: 134557781
• Molecular Formula: C35H56N2O5S
• Molecular Weight: 616.91 g/mol
• Exact Mass: 616.39
• IUPAC Name: 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCNC(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C35H56N2O5S/c1-7-26-29-21-24(38)16-18-35(29,6)28-17-19-34(5)23(12-15-27(34)30(28)31(26)39)9-8-20-36-32(40)37-43(41,42)25-13-10-22(11-14-25)33(2,3)4/h10-11,13-14,23-24,26-31,38-39H,7-9,12,15-21H2,1-6H3,(H2,36,37,40)/t23-,24+,26+,27-,28-,29-,30-,31+,34+,35+/m0/s1
• InChIKey: LXXABGSCOFXSJK-QMZJVQHASA-N
• XLogP: 6.38
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.91
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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 134557781) is 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCNC(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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 LXXABGSCOFXSJK-QMZJVQHASA-N. The full InChI is InChI=1S/C35H56N2O5S/c1-7-26-29-21-24(38)16-18-35(29,6)28-17-19-34(5)23(12-15-27(34)30(28)31(26)39)9-8-20-36-32(40)37-43(41,42)25-13-10-22(11-14-25)33(2,3)4/h10-11,13-14,23-24,26-31,38-39H,7-9,12,15-21H2,1-6H3,(H2,36,37,40)/t23-,24+,26+,27-,28-,29-,30-,31+,34+,35+/m0/s1.

What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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 616.91 g/mol, XLogP of 6.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)sulfonyl-3-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,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 134557781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).