1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea

C32H47F3N2O6S — CID 145092513

About 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea

1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (PubChem CID 145092513) has the molecular formula C32H47F3N2O6S and a molecular weight of 644.80 g/mol. Its IUPAC name is 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
• PubChem CID: 145092513
• Molecular Formula: C32H47F3N2O6S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.31
• IUPAC Name: 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
• SMILES: CC[C@@H]1C2C[C@H](O)CCC2(C)C2CC[C@]3(C)C([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC[C@H]3[C@@H]2[C@@H]1O
• InChI: InChI=1S/C32H47F3N2O6S/c1-5-22-26-16-19(38)12-14-31(26,4)25-13-15-30(3)23(10-11-24(30)27(25)28(22)39)18(2)17-36-29(40)37-44(41,42)21-8-6-20(7-9-21)43-32(33,34)35/h6-9,18-19,22-28,38-39H,5,10-17H2,1-4H3,(H2,36,37,40)/t18-,19-,22-,23?,24+,25?,26?,27+,28-,30-,31?/m1/s1
• InChIKey: KILGGMZTZXMEBO-UDNCRIEUSA-N
• XLogP: 5.84
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?

The IUPAC name of 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (CID 145092513) is 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.

What is the SMILES notation for 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?

The canonical SMILES for 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is CC[C@@H]1C2C[C@H](O)CCC2(C)C2CC[C@]3(C)C([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC[C@H]3[C@@H]2[C@@H]1O.

What is the InChIKey of 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?

The InChIKey is KILGGMZTZXMEBO-UDNCRIEUSA-N. The full InChI is InChI=1S/C32H47F3N2O6S/c1-5-22-26-16-19(38)12-14-31(26,4)25-13-15-30(3)23(10-11-24(30)27(25)28(22)39)18(2)17-36-29(40)37-44(41,42)21-8-6-20(7-9-21)43-32(33,34)35/h6-9,18-19,22-28,38-39H,5,10-17H2,1-4H3,(H2,36,37,40)/t18-,19-,22-,23?,24+,25?,26?,27+,28-,30-,31?/m1/s1.

What are the key properties of 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?

1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea has a molecular weight of 644.80 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-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]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is sourced from PubChem (CID 145092513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).