1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C19H24O3 — CID 141347714

IUPAC1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1=CC(=O)C=C2CCC3C(CCC4C(C(=O)O)CCC43)C12
InChIInChI=1S/C19H24O3/c1-10-8-12(20)9-11-2-3-14-13-5-7-17(19(21)22)15(13)4-6-16(14)18(10)11/h8-9,13-18H,2-7H2,1H3,(H,21,22)
InChIKeyJLKFAAHQRZGPSS-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.61
Rot. Bonds1

About 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 141347714) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID141347714
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1=CC(=O)C=C2CCC3C(CCC4C(C(=O)O)CCC43)C12
InChIInChI=1S/C19H24O3/c1-10-8-12(20)9-11-2-3-14-13-5-7-17(19(21)22)15(13)4-6-16(14)18(10)11/h8-9,13-18H,2-7H2,1H3,(H,21,22)
InChIKeyJLKFAAHQRZGPSS-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141172175
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 20537883
(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 139590235
(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
CID 125482695
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
2,6-dimethylcyclohex-2-ene-1-carboxylic acid
CID 45084784
2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976930
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
CID 146374926
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 141347714) is 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC1=CC(=O)C=C2CCC3C(CCC4C(C(=O)O)CCC43)C12.
What is the InChIKey of 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is JLKFAAHQRZGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-10-8-12(20)9-11-2-3-14-13-5-7-17(19(21)22)15(13)4-6-16(14)18(10)11/h8-9,13-18H,2-7H2,1H3,(H,21,22).
What are the key properties of 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 141347714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).