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-methoxyphenyl)sulfonylurea

C33H51FN2O6S — CID 146334762

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-methoxyphenyl)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-methoxyphenyl)sulfonylurea (PubChem CID 146334762) has the molecular formula C33H51FN2O6S and a molecular weight of 622.84 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-methoxyphenyl)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-methoxyphenyl)sulfonylurea
• PubChem CID: 146334762
• Molecular Formula: C33H51FN2O6S
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.35
• 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-methoxyphenyl)sulfonylurea
• SMILES: CC[C@H]1C(O)C2C3CCC([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc(OC)cc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
• InChI: InChI=1S/C33H51FN2O6S/c1-6-22-28-29(34)26(37)14-17-33(28,4)25-13-16-32(3)23(11-12-24(32)27(25)30(22)38)19(2)15-18-35-31(39)36-43(40,41)21-9-7-20(42-5)8-10-21/h7-10,19,22-30,37-38H,6,11-18H2,1-5H3,(H2,35,36,39)/t19-,22-,23?,24?,25?,26-,27?,28-,29+,30?,32-,33-/m1/s1
• InChIKey: OGZUIJYXXBLARC-XFJHDCERSA-N
• XLogP: 5.28
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)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-methoxyphenyl)sulfonylurea (CID 146334762) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)sulfonylurea is CC[C@H]1C(O)C2C3CCC([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc(OC)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-methoxyphenyl)sulfonylurea?

The InChIKey is OGZUIJYXXBLARC-XFJHDCERSA-N. The full InChI is InChI=1S/C33H51FN2O6S/c1-6-22-28-29(34)26(37)14-17-33(28,4)25-13-16-32(3)23(11-12-24(32)27(25)30(22)38)19(2)15-18-35-31(39)36-43(40,41)21-9-7-20(42-5)8-10-21/h7-10,19,22-30,37-38H,6,11-18H2,1-5H3,(H2,35,36,39)/t19-,22-,23?,24?,25?,26-,27?,28-,29+,30?,32-,33-/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-methoxyphenyl)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-methoxyphenyl)sulfonylurea has a molecular weight of 622.84 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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-methoxyphenyl)sulfonylurea is sourced from PubChem (CID 146334762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).