[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate

C20H28O3 — CID 22296146

IUPAC[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,13,15-19H,3,5,7-11H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyYKUCUACTZARKBX-XDQPPUBWSA-N
MW316.44 g/mol
LogP3.92
Rot. Bonds1

About [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate

[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22296146) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22296146
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,13,15-19H,3,5,7-11H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyYKUCUACTZARKBX-XDQPPUBWSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54283116
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate
CID 125470846
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
CID 90470925
[(14R)-3-hydroxy-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163614087
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate (CID 22296146) is [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YKUCUACTZARKBX-XDQPPUBWSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,13,15-19H,3,5,7-11H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1.
What are the key properties of [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 316.44 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22296146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).