(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate

C28H36O4 — CID 14351379

IUPAC(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate
SMILESCC(=O)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CC(=O)C12C
InChIInChI=1S/C28H36O4/c1-17(29)22-11-12-23-21-10-9-19-15-20(32-26(31)18-7-5-4-6-8-18)13-14-27(19,2)24(21)16-25(30)28(22,23)3/h4-8,19-24H,9-16H2,1-3H3
InChIKeyFXJVGQHHIBISIX-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.64
Rot. Bonds3

About (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate

(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate (PubChem CID 14351379) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate.

Molecular Properties

Compound Name(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate
PubChem CID14351379
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate
SMILESCC(=O)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CC(=O)C12C
InChIInChI=1S/C28H36O4/c1-17(29)22-11-12-23-21-10-9-19-15-20(32-26(31)18-7-5-4-6-8-18)13-14-27(19,2)24(21)16-25(30)28(22,23)3/h4-8,19-24H,9-16H2,1-3H3
InChIKeyFXJVGQHHIBISIX-UHFFFAOYSA-N
XLogP5.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99571809
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[(3R,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] benzoate
CID 54003331
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301
[(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 90243170
[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11896126
[(5S,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] 2-(4-benzoylphenyl)acetate
CID 45036094
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 173325983
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate?
The IUPAC name of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate (CID 14351379) is (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate.
What is the SMILES notation for (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate?
The canonical SMILES for (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate is CC(=O)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CC(=O)C12C.
What is the InChIKey of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate?
The InChIKey is FXJVGQHHIBISIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-17(29)22-11-12-23-21-10-9-19-15-20(32-26(31)18-7-5-4-6-8-18)13-14-27(19,2)24(21)16-25(30)28(22,23)3/h4-8,19-24H,9-16H2,1-3H3.
What are the key properties of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate?
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate has a molecular weight of 436.59 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate is sourced from PubChem (CID 14351379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).