17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane

C32H47F3O4S — CID 142332642

IUPAC17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC12CCC3C4CCC(O)CC4=CCC3C1CCC2CCC(CC(O)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H41F3O4S.C2H6/c1-29-16-15-25-24-13-10-21(34)17-19(24)7-12-26(25)27(29)14-9-20(29)8-11-23(18-28(35)30(31,32)33)38(36,37)22-5-3-2-4-6-22;1-2/h2-7,20-21,23-28,34-35H,8-18H2,1H3;1-2H3
InChIKeyMHNKKUIZOLVAJC-UHFFFAOYSA-N
MW584.79 g/mol
LogP7.50
Rot. Bonds7

About 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane

17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane (PubChem CID 142332642) has the molecular formula C32H47F3O4S and a molecular weight of 584.79 g/mol. Its IUPAC name is 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane.

Molecular Properties

Compound Name17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
PubChem CID142332642
Molecular FormulaC32H47F3O4S
Molecular Weight584.79 g/mol
Exact Mass584.31
IUPAC Name17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
SMILESCC.CC12CCC3C4CCC(O)CC4=CCC3C1CCC2CCC(CC(O)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H41F3O4S.C2H6/c1-29-16-15-25-24-13-10-21(34)17-19(24)7-12-26(25)27(29)14-9-20(29)8-11-23(18-28(35)30(31,32)33)38(36,37)22-5-3-2-4-6-22;1-2/h2-7,20-21,23-28,34-35H,8-18H2,1H3;1-2H3
InChIKeyMHNKKUIZOLVAJC-UHFFFAOYSA-N
XLogP7.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
The IUPAC name of 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane (CID 142332642) is 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane.
What is the SMILES notation for 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
The canonical SMILES for 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane is CC.CC12CCC3C4CCC(O)CC4=CCC3C1CCC2CCC(CC(O)C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
The InChIKey is MHNKKUIZOLVAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3O4S.C2H6/c1-29-16-15-25-24-13-10-21(34)17-19(24)7-12-26(25)27(29)14-9-20(29)8-11-23(18-28(35)30(31,32)33)38(36,37)22-5-3-2-4-6-22;1-2/h2-7,20-21,23-28,34-35H,8-18H2,1H3;1-2H3.
What are the key properties of 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane?
17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane has a molecular weight of 584.79 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane is sourced from PubChem (CID 142332642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).