ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one

C22H32O4 — CID 142196562

IUPACethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C3CCCC3CC(O)C12.CCOC(C)=O
InChIInChI=1S/C18H24O2.C4H8O2/c1-18-8-7-13(19)10-12(18)5-6-15-14-4-2-3-11(14)9-16(20)17(15)18;1-3-6-4(2)5/h7-8,10-11,14-17,20H,2-6,9H2,1H3;3H2,1-2H3
InChIKeyPWCACRRRYKIDML-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.83
Rot. Bonds1

About ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one

ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 142196562) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Nameethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID142196562
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C3CCCC3CC(O)C12.CCOC(C)=O
InChIInChI=1S/C18H24O2.C4H8O2/c1-18-8-7-13(19)10-12(18)5-6-15-14-4-2-3-11(14)9-16(20)17(15)18;1-3-6-4(2)5/h7-8,10-11,14-17,20H,2-6,9H2,1H3;3H2,1-2H3
InChIKeyPWCACRRRYKIDML-UHFFFAOYSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 10319039
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 57048000
(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171137981
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
ethyl (1S,2S,4S,8R,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-triene-5-carboxylate
CID 10458612
[2-[(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-16-(iodomethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18595370
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one (CID 142196562) is ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C3CCCC3CC(O)C12.CCOC(C)=O.
What is the InChIKey of ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PWCACRRRYKIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2.C4H8O2/c1-18-8-7-13(19)10-12(18)5-6-15-14-4-2-3-11(14)9-16(20)17(15)18;1-3-6-4(2)5/h7-8,10-11,14-17,20H,2-6,9H2,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one?
ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 360.49 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142196562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).