1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea

C35H50N2O5S2 — CID 121369756

About 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea

1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea (PubChem CID 121369756) has the molecular formula C35H50N2O5S2 and a molecular weight of 642.93 g/mol. Its IUPAC name is 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea
• PubChem CID: 121369756
• Molecular Formula: C35H50N2O5S2
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.32
• IUPAC Name: 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea
• SMILES: CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(-c5ccccc5)s4)C3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C35H50N2O5S2/c1-5-24-28-19-23(38)15-17-35(28,4)27-16-18-34(3)25(11-12-26(34)31(27)32(24)39)21(2)20-36-33(40)37-44(41,42)30-14-13-29(43-30)22-9-7-6-8-10-22/h6-10,13-14,21,23-28,31-32,38-39H,5,11-12,15-20H2,1-4H3,(H2,36,37,40)/t21-,23-,24-,25-,26+,27+,28+,31+,32-,34?,35-/m1/s1
• InChIKey: UEHLLAGEQKOEHP-KZYOUFHUSA-N
• XLogP: 6.67
• TPSA: 115.73 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	642.93
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea (CID 121369756) is 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea is CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(-c5ccccc5)s4)C3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea?

The InChIKey is UEHLLAGEQKOEHP-KZYOUFHUSA-N. The full InChI is InChI=1S/C35H50N2O5S2/c1-5-24-28-19-23(38)15-17-35(28,4)27-16-18-34(3)25(11-12-26(34)31(27)32(24)39)21(2)20-36-33(40)37-44(41,42)30-14-13-29(43-30)22-9-7-6-8-10-22/h6-10,13-14,21,23-28,31-32,38-39H,5,11-12,15-20H2,1-4H3,(H2,36,37,40)/t21-,23-,24-,25-,26+,27+,28+,31+,32-,34?,35-/m1/s1.

What are the key properties of 1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea?

1-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea has a molecular weight of 642.93 g/mol, XLogP of 6.67, 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,5S,6R,7R,8S,9S,10S,14S,17R)-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-(5-phenylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 121369756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).