2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid

C22H30O2 — CID 154250262

IUPAC2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
SMILESCC(C(=O)O)=C1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-14(20(23)24)17-9-10-18-16-8-7-15-6-4-5-12-21(15,2)19(16)11-13-22(17,18)3/h5-6,12,16,18-19H,4,7-11,13H2,1-3H3,(H,23,24)/t16-,18-,19-,21-,22+/m0/s1
InChIKeyXJACRISMAAMIEP-WFLKQGPQSA-N
MW326.48 g/mol
LogP5.52
Rot. Bonds1

About 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid

2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid (PubChem CID 154250262) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
PubChem CID154250262
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
SMILESCC(C(=O)O)=C1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-14(20(23)24)17-9-10-18-16-8-7-15-6-4-5-12-21(15,2)19(16)11-13-22(17,18)3/h5-6,12,16,18-19H,4,7-11,13H2,1-3H3,(H,23,24)/t16-,18-,19-,21-,22+/m0/s1
InChIKeyXJACRISMAAMIEP-WFLKQGPQSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142778436
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
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8S,9R,10R,13R,14R)-10,13-dimethyl-3-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124900921
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 22800032
cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 68899014
(8S,9S,10R,11S,13S,14S,17R)-17-ethyl-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 54045282
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-trimethylsilyloxyethyl)-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] N-ethylcarbamate
CID 154148511
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-16-one
CID 141290873
(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol
CID 22796969
CID 91307800
CID 91307800

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid (CID 154250262) is 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid is CC(C(=O)O)=C1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
The InChIKey is XJACRISMAAMIEP-WFLKQGPQSA-N. The full InChI is InChI=1S/C22H30O2/c1-14(20(23)24)17-9-10-18-16-8-7-15-6-4-5-12-21(15,2)19(16)11-13-22(17,18)3/h5-6,12,16,18-19H,4,7-11,13H2,1-3H3,(H,23,24)/t16-,18-,19-,21-,22+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid is sourced from PubChem (CID 154250262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).