1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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

C33H52N2O3S — CID 130382815

About 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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)sulfinyl-3-[3-[(17R)-7-hydroxy-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 130382815) has the molecular formula C33H52N2O3S and a molecular weight of 556.86 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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)sulfinyl-3-[3-[(17R)-7-hydroxy-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: 130382815
• Molecular Formula: C33H52N2O3S
• Molecular Weight: 556.86 g/mol
• Exact Mass: 556.37
• IUPAC Name: 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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)(C)c1ccc(S(=O)NC(=O)NCCC[C@H]2CCC3C4C(O)CC5CCCCC5(C)C4CCC32C)cc1
• InChI: InChI=1S/C33H52N2O3S/c1-31(2,3)22-11-14-25(15-12-22)39(38)35-30(37)34-20-8-10-23-13-16-26-29-27(17-19-33(23,26)5)32(4)18-7-6-9-24(32)21-28(29)36/h11-12,14-15,23-24,26-29,36H,6-10,13,16-21H2,1-5H3,(H2,34,35,37)/t23-,24?,26?,27?,28?,29?,32?,33?,39?/m0/s1
• InChIKey: RKODWQSCBNLWPS-CFNHDLFVSA-N
• XLogP: 7.11
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.86
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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)sulfinyl-3-[3-[(17R)-7-hydroxy-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)sulfinyl-3-[3-[(17R)-7-hydroxy-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 130382815) is 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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)sulfinyl-3-[3-[(17R)-7-hydroxy-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)sulfinyl-3-[3-[(17R)-7-hydroxy-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)(C)c1ccc(S(=O)NC(=O)NCCC[C@H]2CCC3C4C(O)CC5CCCCC5(C)C4CCC32C)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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 RKODWQSCBNLWPS-CFNHDLFVSA-N. The full InChI is InChI=1S/C33H52N2O3S/c1-31(2,3)22-11-14-25(15-12-22)39(38)35-30(37)34-20-8-10-23-13-16-26-29-27(17-19-33(23,26)5)32(4)18-7-6-9-24(32)21-28(29)36/h11-12,14-15,23-24,26-29,36H,6-10,13,16-21H2,1-5H3,(H2,34,35,37)/t23-,24?,26?,27?,28?,29?,32?,33?,39?/m0/s1.

What are the key properties of 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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)sulfinyl-3-[3-[(17R)-7-hydroxy-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 556.86 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-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 130382815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).