1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea

C37H54N2O5S — CID 121425591

About 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea

1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea (PubChem CID 121425591) has the molecular formula C37H54N2O5S and a molecular weight of 638.92 g/mol. Its IUPAC name is 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea
• PubChem CID: 121425591
• Molecular Formula: C37H54N2O5S
• Molecular Weight: 638.92 g/mol
• Exact Mass: 638.38
• IUPAC Name: 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea
• SMILES: CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)[C@@H]([C@H](C)CCCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@H]3[C@@H]2[C@@H]1O
• InChI: InChI=1S/C37H54N2O5S/c1-5-28-32-22-26(40)16-18-37(32,4)31-17-19-36(3)29(14-15-30(36)33(31)34(28)41)23(2)9-8-20-38-35(42)39-45(43,44)27-13-12-24-10-6-7-11-25(24)21-27/h6-7,10-13,21,23,26,28-34,40-41H,5,8-9,14-20,22H2,1-4H3,(H2,38,39,42)/t23-,26-,28-,29-,30+,31+,32?,33+,34-,36?,37?/m1/s1
• InChIKey: ZSKOEWZKTTZHPM-WIUUIIQGSA-N
• XLogP: 6.87
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea?

The IUPAC name of 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea (CID 121425591) is 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea.

What is the SMILES notation for 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea?

The canonical SMILES for 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea is CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)[C@@H]([C@H](C)CCCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@H]3[C@@H]2[C@@H]1O.

What is the InChIKey of 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea?

The InChIKey is ZSKOEWZKTTZHPM-WIUUIIQGSA-N. The full InChI is InChI=1S/C37H54N2O5S/c1-5-28-32-22-26(40)16-18-37(32,4)31-17-19-36(3)29(14-15-30(36)33(31)34(28)41)23(2)9-8-20-38-35(42)39-45(43,44)27-13-12-24-10-6-7-11-25(24)21-27/h6-7,10-13,21,23,26,28-34,40-41H,5,8-9,14-20,22H2,1-4H3,(H2,38,39,42)/t23-,26-,28-,29-,30+,31+,32?,33+,34-,36?,37?/m1/s1.

What are the key properties of 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea?

1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea has a molecular weight of 638.92 g/mol, XLogP of 6.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(3R,6R,7R,8S,9S,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]pentyl]-3-naphthalen-2-ylsulfonylurea is sourced from PubChem (CID 121425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).