17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H43F3O3S — CID 134451753

About 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134451753) has the molecular formula C30H43F3O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 134451753
• Molecular Formula: C30H43F3O3S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.29
• IUPAC Name: 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC12CCC(O)CC1CCC1C2CCC2(C)C(CC(CC(O)C(F)(F)F)S(=O)c3ccccc3)CCC12
• InChI: InChI=1S/C30H43F3O3S/c1-28-14-12-21(34)16-19(28)8-10-24-25-11-9-20(29(25,2)15-13-26(24)28)17-23(18-27(35)30(31,32)33)37(36)22-6-4-3-5-7-22/h3-7,19-21,23-27,34-35H,8-18H2,1-2H3
• InChIKey: PQLJFCVXZHCMDD-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134451753) is 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1CCC1C2CCC2(C)C(CC(CC(O)C(F)(F)F)S(=O)c3ccccc3)CCC12.

What is the InChIKey of 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is PQLJFCVXZHCMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3O3S/c1-28-14-12-21(34)16-19(28)8-10-24-25-11-9-20(29(25,2)15-13-26(24)28)17-23(18-27(35)30(31,32)33)37(36)22-6-4-3-5-7-22/h3-7,19-21,23-27,34-35H,8-18H2,1-2H3.

What are the key properties of 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 540.73 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).