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

C26H38O4S — CID 125030079

IUPAC[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cc1
InChIInChI=1S/C26H38O4S/c1-17-7-10-19(11-8-17)31(28,29)30-23-16-22-20-12-9-18-6-4-5-14-25(18,2)21(20)13-15-26(22,3)24(23)27/h7-8,10-11,18,20-24,27H,4-6,9,12-16H2,1-3H3/t18-,20-,21-,22-,23-,24+,25+,26+/m1/s1
InChIKeyBKOGUJNRCSWUNA-ZWXODBCLSA-N
MW446.65 g/mol
LogP5.47
Rot. Bonds3

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

[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate (PubChem CID 125030079) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
PubChem CID125030079
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC Name[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cc1
InChIInChI=1S/C26H38O4S/c1-17-7-10-19(11-8-17)31(28,29)30-23-16-22-20-12-9-18-6-4-5-14-25(18,2)21(20)13-15-26(22,3)24(23)27/h7-8,10-11,18,20-24,27H,4-6,9,12-16H2,1-3H3/t18-,20-,21-,22-,23-,24+,25+,26+/m1/s1
InChIKeyBKOGUJNRCSWUNA-ZWXODBCLSA-N
XLogP5.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 18637640
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl 4-methylbenzenesulfonate
CID 168664875
[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
CID 91580953
[(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
[(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,16R,17S)-17-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101106941
[(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

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate (CID 125030079) is [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cc1.
What is the InChIKey of [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate?
The InChIKey is BKOGUJNRCSWUNA-ZWXODBCLSA-N. The full InChI is InChI=1S/C26H38O4S/c1-17-7-10-19(11-8-17)31(28,29)30-23-16-22-20-12-9-18-6-4-5-14-25(18,2)21(20)13-15-26(22,3)24(23)27/h7-8,10-11,18,20-24,27H,4-6,9,12-16H2,1-3H3/t18-,20-,21-,22-,23-,24+,25+,26+/m1/s1.
What are the key properties of [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate?
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate has a molecular weight of 446.65 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125030079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).