3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea

C37H60N2O4S — CID 121446242

About 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea

3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea (PubChem CID 121446242) has the molecular formula C37H60N2O4S and a molecular weight of 628.96 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea
• PubChem CID: 121446242
• Molecular Formula: C37H60N2O4S
• Molecular Weight: 628.96 g/mol
• Exact Mass: 628.43
• IUPAC Name: 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea
• SMILES: CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCN(C)C(=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/C37H60N2O4S/c1-9-25-22-29-31-15-14-30(36(31,6)20-17-32(29)37(7)19-16-27(40)23-33(25)37)24(2)18-21-39(8)34(41)38-44(42,43)28-12-10-26(11-13-28)35(3,4)5/h10-13,24-25,27,29-33,40H,9,14-23H2,1-8H3,(H,38,41)/t24-,25+,27-,29+,30-,31+,32+,33+,36-,37-/m1/s1
• InChIKey: XYUDNGANLZFVHE-ASSXYKMJSA-N
• XLogP: 8.00
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.96
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea?

The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea (CID 121446242) is 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea.

What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea?

The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea is CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCN(C)C(=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 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea?

The InChIKey is XYUDNGANLZFVHE-ASSXYKMJSA-N. The full InChI is InChI=1S/C37H60N2O4S/c1-9-25-22-29-31-15-14-30(36(31,6)20-17-32(29)37(7)19-16-27(40)23-33(25)37)24(2)18-21-39(8)34(41)38-44(42,43)28-12-10-26(11-13-28)35(3,4)5/h10-13,24-25,27,29-33,40H,9,14-23H2,1-8H3,(H,38,41)/t24-,25+,27-,29+,30-,31+,32+,33+,36-,37-/m1/s1.

What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea?

3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea has a molecular weight of 628.96 g/mol, XLogP of 8.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-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]butyl]-1-methylurea is sourced from PubChem (CID 121446242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).