1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea

C32H48F2N2O5S — CID 146334760

About 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea

1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 146334760) has the molecular formula C32H48F2N2O5S and a molecular weight of 610.81 g/mol. Its IUPAC name is 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea
• PubChem CID: 146334760
• Molecular Formula: C32H48F2N2O5S
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.33
• IUPAC Name: 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea
• SMILES: CC[C@H]1C(O)C2C3CCC([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc(F)cc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
• InChI: InChI=1S/C32H48F2N2O5S/c1-5-21-27-28(34)25(37)13-16-32(27,4)24-12-15-31(3)22(10-11-23(31)26(24)29(21)38)18(2)14-17-35-30(39)36-42(40,41)20-8-6-19(33)7-9-20/h6-9,18,21-29,37-38H,5,10-17H2,1-4H3,(H2,35,36,39)/t18-,21-,22?,23?,24?,25-,26?,27-,28+,29?,31-,32-/m1/s1
• InChIKey: HYEBGJGVDAMEJH-ZMFBZUJBSA-N
• XLogP: 5.41
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea?

The IUPAC name of 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea (CID 146334760) is 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea.

What is the SMILES notation for 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea?

The canonical SMILES for 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea is CC[C@H]1C(O)C2C3CCC([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc(F)cc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12.

What is the InChIKey of 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea?

The InChIKey is HYEBGJGVDAMEJH-ZMFBZUJBSA-N. The full InChI is InChI=1S/C32H48F2N2O5S/c1-5-21-27-28(34)25(37)13-16-32(27,4)24-12-15-31(3)22(10-11-23(31)26(24)29(21)38)18(2)14-17-35-30(39)36-42(40,41)20-8-6-19(33)7-9-20/h6-9,18,21-29,37-38H,5,10-17H2,1-4H3,(H2,35,36,39)/t18-,21-,22?,23?,24?,25-,26?,27-,28+,29?,31-,32-/m1/s1.

What are the key properties of 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea?

1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 610.81 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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]butyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 146334760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).