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

C28H36O5S — CID 4532233

IUPAC(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate
SMILESCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(OS(=O)(=O)c3ccc(C)cc3)C12C
InChIInChI=1S/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-26-16-25-22(24-12-11-23(18(2)29)28(24,26)4)10-7-19-15-20(30)13-14-27(19,25)3/h5-6,8-9,15,22-26H,7,10-14,16H2,1-4H3
InChIKeyXQLAUVCFFQSJQB-UHFFFAOYSA-N
MW484.66 g/mol
LogP5.42
Rot. Bonds4

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

(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate (PubChem CID 4532233) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate
PubChem CID4532233
Molecular FormulaC28H36O5S
Molecular Weight484.66 g/mol
Exact Mass484.23
IUPAC Name(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate
SMILESCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(OS(=O)(=O)c3ccc(C)cc3)C12C
InChIInChI=1S/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-26-16-25-22(24-12-11-23(18(2)29)28(24,26)4)10-7-19-15-20(30)13-14-27(19,25)3/h5-6,8-9,15,22-26H,7,10-14,16H2,1-4H3
InChIKeyXQLAUVCFFQSJQB-UHFFFAOYSA-N
XLogP5.42
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 90837398
(4-bromophenyl)sulfonyl (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]phenanthrene-17-carboxylate
CID 52942283
[2-[(10R,13S,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-bromobenzenesulfonate
CID 25069407
(8S,9S,10R,11R,12R,13R,14S,17S)-17-acetyl-11-hydroxy-10,12,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11954091
[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 22217297
(1S,2S,4S,5S,6S,9S,10S,18R)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
CID 99576122

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate?
The IUPAC name of (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate (CID 4532233) is (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate is CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CC(OS(=O)(=O)c3ccc(C)cc3)C12C.
What is the InChIKey of (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate?
The InChIKey is XQLAUVCFFQSJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-26-16-25-22(24-12-11-23(18(2)29)28(24,26)4)10-7-19-15-20(30)13-14-27(19,25)3/h5-6,8-9,15,22-26H,7,10-14,16H2,1-4H3.
What are the key properties of (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate?
(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate has a molecular weight of 484.66 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4532233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).