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

C23H36O3 — CID 629024

IUPAC1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CCC2C3CCC4CCCCC4(C)C3CC(=O)C12C
InChIInChI=1S/C23H36O3/c1-14(26-15(2)24)18-10-11-19-17-9-8-16-7-5-6-12-22(16,3)20(17)13-21(25)23(18,19)4/h14,16-20H,5-13H2,1-4H3
InChIKeyCRZDVNPRGZGMOY-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.17
Rot. Bonds2

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

1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate (PubChem CID 629024) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate.

Molecular Properties

Compound Name1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
PubChem CID629024
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CCC2C3CCC4CCCCC4(C)C3CC(=O)C12C
InChIInChI=1S/C23H36O3/c1-14(26-15(2)24)18-10-11-19-17-9-8-16-7-5-6-12-22(16,3)20(17)13-21(25)23(18,19)4/h14,16-20H,5-13H2,1-4H3
InChIKeyCRZDVNPRGZGMOY-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (4S)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
methyl (2R)-2-[(3R,5R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125029545
methyl (2R)-2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99601219
methyl (2S)-2-[(3R,5R,10S,13S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 134383223
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-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]ethyl] acetate
CID 125030501
[(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate
CID 141021771
acetic acid;(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 175760468
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
CID 130339222

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
The IUPAC name of 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate (CID 629024) is 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate.
What is the SMILES notation for 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
The canonical SMILES for 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate is CC(=O)OC(C)C1CCC2C3CCC4CCCCC4(C)C3CC(=O)C12C.
What is the InChIKey of 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
The InChIKey is CRZDVNPRGZGMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-14(26-15(2)24)18-10-11-19-17-9-8-16-7-5-6-12-22(16,3)20(17)13-21(25)23(18,19)4/h14,16-20H,5-13H2,1-4H3.
What are the key properties of 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate has a molecular weight of 360.54 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate is sourced from PubChem (CID 629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).