3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid

C20H28O5 — CID 75015518

IUPAC3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
SMILESCC(=O)C1CCC2C3CCC(=O)C(C)(CCC(=O)O)C3C(=O)CC12C
InChIInChI=1S/C20H28O5/c1-11(21)13-5-6-14-12-4-7-16(23)19(2,9-8-17(24)25)18(12)15(22)10-20(13,14)3/h12-14,18H,4-10H2,1-3H3,(H,24,25)
InChIKeyZQCSJJQQYKPWLR-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.05
Rot. Bonds4

About 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid

3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid (PubChem CID 75015518) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
PubChem CID75015518
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
SMILESCC(=O)C1CCC2C3CCC(=O)C(C)(CCC(=O)O)C3C(=O)CC12C
InChIInChI=1S/C20H28O5/c1-11(21)13-5-6-14-12-4-7-16(23)19(2,9-8-17(24)25)18(12)15(22)10-20(13,14)3/h12-14,18H,4-10H2,1-3H3,(H,24,25)
InChIKeyZQCSJJQQYKPWLR-UHFFFAOYSA-N
XLogP3.05
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid with MolForge

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Related Compounds

4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99568259
(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 163483092
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 125027777
(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide
CID 159923184
(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 129187271
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide
CID 118406643
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154311773
2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate
CID 71151959
17-acetyl-10,13-dimethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,11-trione
CID 3799600
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
The IUPAC name of 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid (CID 75015518) is 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid.
What is the SMILES notation for 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
The canonical SMILES for 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid is CC(=O)C1CCC2C3CCC(=O)C(C)(CCC(=O)O)C3C(=O)CC12C.
What is the InChIKey of 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
The InChIKey is ZQCSJJQQYKPWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(21)13-5-6-14-12-4-7-16(23)19(2,9-8-17(24)25)18(12)15(22)10-20(13,14)3/h12-14,18H,4-10H2,1-3H3,(H,24,25).
What are the key properties of 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid is sourced from PubChem (CID 75015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).