[(3R,5S,8S,9S,10R,13R,14R)-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 125030091

IUPAC[(3R,5S,8S,9S,10R,13R,14R)-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
SMILESC[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OS(=O)(=O)c4ccc(F)cc4)CC[C@@]3(C)[C@H]1CC2
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/t17-,19+,21-,22+,23-,24+,25+/m0/s1
InChIKeyBNXIOYCVQJVXLJ-AIQOFOBISA-N
MW434.62 g/mol
LogP6.33
Rot. Bonds3

About [(3R,5S,8S,9S,10R,13R,14R)-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

[(3R,5S,8S,9S,10R,13R,14R)-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 125030091) has the molecular formula C25H35FO3S and a molecular weight of 434.62 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10R,13R,14R)-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[(3R,5S,8S,9S,10R,13R,14R)-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 CID125030091
Molecular FormulaC25H35FO3S
Molecular Weight434.62 g/mol
Exact Mass434.23
IUPAC Name[(3R,5S,8S,9S,10R,13R,14R)-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
SMILESC[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OS(=O)(=O)c4ccc(F)cc4)CC[C@@]3(C)[C@H]1CC2
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/t17-,19+,21-,22+,23-,24+,25+/m0/s1
InChIKeyBNXIOYCVQJVXLJ-AIQOFOBISA-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 [(3R,5S,8S,9S,10R,13R,14R)-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

[(3S,5S,8R,9R,10S,13R,14R)-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-methylbenzenesulfonate
CID 124912127
bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
CID 130339110
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124767924
[(3R,5R,8S,9S,10S,13S,14R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11867843
(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;pyridine
CID 122182418
[(3R,5S,8R,9R,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 25424941
[(3S,5S,8R,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 169443992
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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-methylbenzenesulfonate
CID 11944635
[(3S,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-tert-butylbenzenesulfonate
CID 99571707
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
benzyl [(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] [[(3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-phenylmethoxyphosphoryl] phosphate
CID 15887730

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10R,13R,14R)-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 [(3R,5S,8S,9S,10R,13R,14R)-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 125030091) is [(3R,5S,8S,9S,10R,13R,14R)-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 [(3R,5S,8S,9S,10R,13R,14R)-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 [(3R,5S,8S,9S,10R,13R,14R)-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 C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OS(=O)(=O)c4ccc(F)cc4)CC[C@@]3(C)[C@H]1CC2.
What is the InChIKey of [(3R,5S,8S,9S,10R,13R,14R)-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-AIQOFOBISA-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/t17-,19+,21-,22+,23-,24+,25+/m0/s1.
What are the key properties of [(3R,5S,8S,9S,10R,13R,14R)-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?
[(3R,5S,8S,9S,10R,13R,14R)-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 [(3R,5S,8S,9S,10R,13R,14R)-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 125030091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).