[(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

C26H36O4S — CID 11867843

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@H]5CC(=O)C[C@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C26H36O4S/c1-17-4-7-21(8-5-17)31(28,29)30-20-10-13-26(3)18(14-20)6-9-22-23(26)11-12-25(2)16-19(27)15-24(22)25/h4-5,7-8,18,20,22-24H,6,9-16H2,1-3H3/t18-,20-,22-,23+,24-,25+,26+/m1/s1
InChIKeyIFADLLNZMJESQF-OMTXULEWSA-N
MW444.64 g/mol
LogP5.68
Rot. Bonds3

About [(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

[(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 (PubChem CID 11867843) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11867843
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name[(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
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@H]5CC(=O)C[C@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C26H36O4S/c1-17-4-7-21(8-5-17)31(28,29)30-20-10-13-26(3)18(14-20)6-9-22-23(26)11-12-25(2)16-19(27)15-24(22)25/h4-5,7-8,18,20,22-24H,6,9-16H2,1-3H3/t18-,20-,22-,23+,24-,25+,26+/m1/s1
InChIKeyIFADLLNZMJESQF-OMTXULEWSA-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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(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
[(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
[(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,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)-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 45044216

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@H]5CC(=O)C[C@]5(C)CC[C@@H]43)C2)cc1.
What is the InChIKey of [(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?
The InChIKey is IFADLLNZMJESQF-OMTXULEWSA-N. The full InChI is InChI=1S/C26H36O4S/c1-17-4-7-21(8-5-17)31(28,29)30-20-10-13-26(3)18(14-20)6-9-22-23(26)11-12-25(2)16-19(27)15-24(22)25/h4-5,7-8,18,20,22-24H,6,9-16H2,1-3H3/t18-,20-,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 11867843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).