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

C26H34O4S — CID 54534590

IUPAC[(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3C4CC=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIInChI=1S/C26H34O4S/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/h4-8,21-24H,9-16H2,1-3H3/t21?,22?,23?,24?,25-,26-/m0/s1
InChIKeyYYWXVNAXJSBEEE-RHFPYEFTSA-N
MW442.62 g/mol
LogP5.60
Rot. Bonds3

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

[(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate (PubChem CID 54534590) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
PubChem CID54534590
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name[(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3C4CC=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIInChI=1S/C26H34O4S/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/h4-8,21-24H,9-16H2,1-3H3/t21?,22?,23?,24?,25-,26-/m0/s1
InChIKeyYYWXVNAXJSBEEE-RHFPYEFTSA-N
XLogP5.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Androsterone tosylate
CID 14056196
Cholesteryl tosylate
CID 10907651
ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134138293
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14282245
[(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
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate
CID 44549901
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-fluorobenzenesulfonate
CID 44550020
(1S,4S,5R,9S,10S,13S,15R)-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 164625608
(1S,4S,5R,9S,10S,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-15-[(4-methylphenyl)sulfonyloxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 164628050
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

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate (CID 54534590) is [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3C4CC=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1.
What is the InChIKey of [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
The InChIKey is YYWXVNAXJSBEEE-RHFPYEFTSA-N. The full InChI is InChI=1S/C26H34O4S/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/h4-8,21-24H,9-16H2,1-3H3/t21?,22?,23?,24?,25-,26-/m0/s1.
What are the key properties of [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?
[(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate has a molecular weight of 442.62 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54534590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).