[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

C22H30O4 — CID 90455059

IUPAC[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C1CCC1C2CCC2=CC(=O)CCC21C
InChIInChI=1S/C22H30O4/c1-13(23)26-12-21(25)19-6-5-16-17(19)7-8-20-18(16)4-3-14-11-15(24)9-10-22(14,20)2/h11,16-20H,3-10,12H2,1-2H3
InChIKeyWIXOLICRVYUIMP-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.88
Rot. Bonds3

About [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (PubChem CID 90455059) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
PubChem CID90455059
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C1CCC1C2CCC2=CC(=O)CCC21C
InChIInChI=1S/C22H30O4/c1-13(23)26-12-21(25)19-6-5-16-17(19)7-8-20-18(16)4-3-14-11-15(24)9-10-22(14,20)2/h11,16-20H,3-10,12H2,1-2H3
InChIKeyWIXOLICRVYUIMP-UHFFFAOYSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
2-[(8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 154169214
[2-[(1R,2S,4S,6R,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568075
[2-[(1S,2R,4S,6R,7R,10R,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 124903290
[2-[(1R,2S,4S,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568076
17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123475004
[2-[(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]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 67557517
[2-[(8S,9S,10R,13R,14R,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] 2,2-dimethylpropanoate
CID 969519
2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
CID 143074467
2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
CID 88728329
17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70809060

Frequently Asked Questions

What is the IUPAC name of [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (CID 90455059) is [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CCC2C1CCC1C2CCC2=CC(=O)CCC21C.
What is the InChIKey of [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The InChIKey is WIXOLICRVYUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(23)26-12-21(25)19-6-5-16-17(19)7-8-20-18(16)4-3-14-11-15(24)9-10-22(14,20)2/h11,16-20H,3-10,12H2,1-2H3.
What are the key properties of [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate has a molecular weight of 358.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 90455059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).