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

C25H35FO3S — CID 3475502

IUPAC(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate
SMILESCC12CCCC1C1CCC3CC(OS(=O)(=O)c4ccc(F)cc4)CCC3(C)C1CC2
InChIInChI=1S/C25H35FO3S/c1-24-13-3-4-22(24)21-10-5-17-16-19(11-15-25(17,2)23(21)12-14-24)29-30(27,28)20-8-6-18(26)7-9-20/h6-9,17,19,21-23H,3-5,10-16H2,1-2H3
InChIKeyBNXIOYCVQJVXLJ-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.33
Rot. Bonds3

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

(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate (PubChem CID 3475502) has the molecular formula C25H35FO3S and a molecular weight of 434.62 g/mol. Its IUPAC name is (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate
PubChem CID3475502
Molecular FormulaC25H35FO3S
Molecular Weight434.62 g/mol
Exact Mass434.23
IUPAC Name(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate
SMILESCC12CCCC1C1CCC3CC(OS(=O)(=O)c4ccc(F)cc4)CCC3(C)C1CC2
InChIInChI=1S/C25H35FO3S/c1-24-13-3-4-22(24)21-10-5-17-16-19(11-15-25(17,2)23(21)12-14-24)29-30(27,28)20-8-6-18(26)7-9-20/h6-9,17,19,21-23H,3-5,10-16H2,1-2H3
InChIKeyBNXIOYCVQJVXLJ-UHFFFAOYSA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate with MolForge

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Related Compounds

Androsterone tosylate
CID 14056196
Cholesteryl tosylate
CID 10907651
[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 14056197
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-methylbenzenesulfonate
CID 122179229
3Beta-tosyloxy-5alpha-cholestane
CID 261444
Cholest-5-en-3-yl 4-methylbenzenesulfonate
CID 280698
[(3S,8R,9S,10S,12S,13S,14S)-12-fluoro-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 177852043
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 146169866
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11226840
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11753087
3-hydroxypregnan-20-one, Derivative of
CID 11944635
3-Cholestanyl p-toluenesulfonate
CID 21140217

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate?
The IUPAC name of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate (CID 3475502) is (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate is CC12CCCC1C1CCC3CC(OS(=O)(=O)c4ccc(F)cc4)CCC3(C)C1CC2.
What is the InChIKey of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate?
The InChIKey is BNXIOYCVQJVXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO3S/c1-24-13-3-4-22(24)21-10-5-17-16-19(11-15-25(17,2)23(21)12-14-24)29-30(27,28)20-8-6-18(26)7-9-20/h6-9,17,19,21-23H,3-5,10-16H2,1-2H3.
What are the key properties of (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate?
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate has a molecular weight of 434.62 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 3475502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).