[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate

C26H36O4S — CID 11867758

IUPAC[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-24-11-10-22-21-9-6-18-16-19(27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18,21-24H,6,9-16H2,1-3H3/t18-,21+,22-,23+,24-,25-,26-/m0/s1
InChIKeyNVFBLCBUSIGTCH-PEFHCWAXSA-N
MW444.64 g/mol
LogP5.68
Rot. Bonds3

About [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate

[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate (PubChem CID 11867758) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
PubChem CID11867758
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-24-11-10-22-21-9-6-18-16-19(27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18,21-24H,6,9-16H2,1-3H3/t18-,21+,22-,23+,24-,25-,26-/m0/s1
InChIKeyNVFBLCBUSIGTCH-PEFHCWAXSA-N
XLogP5.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 90350306
[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 2754231
[(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 162811468
[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 162811467
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
CID 163140269
[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
CID 125031439
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate (CID 11867758) is [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
The InChIKey is NVFBLCBUSIGTCH-PEFHCWAXSA-N. The full InChI is InChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-24-11-10-22-21-9-6-18-16-19(27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18,21-24H,6,9-16H2,1-3H3/t18-,21+,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate has a molecular weight of 444.64 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11867758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).