1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea

C26H43F3N2O2S — CID 145090022

About 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea

1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea (PubChem CID 145090022) has the molecular formula C26H43F3N2O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea
• PubChem CID: 145090022
• Molecular Formula: C26H43F3N2O2S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.30
• IUPAC Name: 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea
• SMILES: CC[C@H]1CC2C3CC[C@H](CCCNC(=O)NSC(F)(F)F)C3(C)CC[C@@H]2C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C26H43F3N2O2S/c1-4-16-14-19-20-8-7-17(6-5-13-30-23(33)31-34-26(27,28)29)24(20,2)12-10-21(19)25(3)11-9-18(32)15-22(16)25/h16-22,32H,4-15H2,1-3H3,(H2,30,31,33)/t16-,17-,18+,19?,20?,21-,22?,24?,25?/m0/s1
• InChIKey: FLKSBRXQYWOJNR-OITJNAAGSA-N
• XLogP: 6.89
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea?

The IUPAC name of 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea (CID 145090022) is 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea.

What is the SMILES notation for 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea?

The canonical SMILES for 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea is CC[C@H]1CC2C3CC[C@H](CCCNC(=O)NSC(F)(F)F)C3(C)CC[C@@H]2C2(C)CC[C@@H](O)CC12.

What is the InChIKey of 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea?

The InChIKey is FLKSBRXQYWOJNR-OITJNAAGSA-N. The full InChI is InChI=1S/C26H43F3N2O2S/c1-4-16-14-19-20-8-7-17(6-5-13-30-23(33)31-34-26(27,28)29)24(20,2)12-10-21(19)25(3)11-9-18(32)15-22(16)25/h16-22,32H,4-15H2,1-3H3,(H2,30,31,33)/t16-,17-,18+,19?,20?,21-,22?,24?,25?/m0/s1.

What are the key properties of 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea?

1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea has a molecular weight of 504.70 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R,6S,9S,17R)-6-ethyl-3-hydroxy-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-(trifluoromethylsulfanyl)urea is sourced from PubChem (CID 145090022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).