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

C28H36O5S — CID 125032511

IUPAC[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIInChI=1S/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-20-13-14-27(3)19(15-20)7-10-22-24-12-11-23(18(2)29)28(24,4)16-25(30)26(22)27/h5-6,8-9,11,19-20,22,24,26H,7,10,12-16H2,1-4H3/t19-,20+,22-,24+,26-,27-,28-/m0/s1
InChIKeyYHJLHWNJZIEBNI-MSUUFCKFSA-N
MW484.66 g/mol
LogP5.42
Rot. Bonds4

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

[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (PubChem CID 125032511) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
PubChem CID125032511
Molecular FormulaC28H36O5S
Molecular Weight484.66 g/mol
Exact Mass484.23
IUPAC Name[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIInChI=1S/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-20-13-14-27(3)19(15-20)7-10-22-24-12-11-23(18(2)29)28(24,4)16-25(30)26(22)27/h5-6,8-9,11,19-20,22,24,26H,7,10,12-16H2,1-4H3/t19-,20+,22-,24+,26-,27-,28-/m0/s1
InChIKeyYHJLHWNJZIEBNI-MSUUFCKFSA-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'}

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

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Related Compounds

(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125031026
[(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,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
[(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
[(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,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate;triethylazanium
CID 171382625
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
[(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,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54314275
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (CID 125032511) is [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C.
What is the InChIKey of [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The InChIKey is YHJLHWNJZIEBNI-MSUUFCKFSA-N. The full InChI is InChI=1S/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-20-13-14-27(3)19(15-20)7-10-22-24-12-11-23(18(2)29)28(24,4)16-25(30)26(22)27/h5-6,8-9,11,19-20,22,24,26H,7,10,12-16H2,1-4H3/t19-,20+,22-,24+,26-,27-,28-/m0/s1.
What are the key properties of [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-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 [(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125032511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).