13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C19H18O2 — CID 24972812

IUPAC13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC12CCc3c(ccc4ccccc34)C1=CCC2C(=O)O
InChIInChI=1S/C19H18O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)18(20)21/h2-8,17H,9-11H2,1H3,(H,20,21)
InChIKeyDBXFFINGIHZWBA-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.28
Rot. Bonds1

About 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid

13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 24972812) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID24972812
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC12CCc3c(ccc4ccccc34)C1=CCC2C(=O)O
InChIInChI=1S/C19H18O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)18(20)21/h2-8,17H,9-11H2,1H3,(H,20,21)
InChIKeyDBXFFINGIHZWBA-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(13S)-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthren-17-ol
CID 22295689
2-methyl-2-(2-phenylethylamino)-3,4-dihydrophenanthren-1-one
CID 70167145
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591
1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22808921
methyl 3,4-dihydrophenanthrene-1-carboxylate
CID 601807
2-methyl-3,4-dihydro-2H-phenanthren-1-one;hydrochloride
CID 141017293
methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate
CID 5323713
4-[(13S,14R,16R,17S)-13,16-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 22809888
ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 91344405
(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
CID 101287778
trans-(1S,2S)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-2-phenylcyclopropane-1-carboxamide
CID 137207097

Frequently Asked Questions

What is the IUPAC name of 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 24972812) is 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC12CCc3c(ccc4ccccc34)C1=CCC2C(=O)O.
What is the InChIKey of 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is DBXFFINGIHZWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)18(20)21/h2-8,17H,9-11H2,1H3,(H,20,21).
What are the key properties of 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 24972812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).