(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid

C20H26O2 — CID 22842444

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(C(=O)O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H26O2/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h5,7,11-12,15-17H,3-4,6,8-10H2,1-2H3,(H,21,22)/t15-,16-,17-,19-,20-/m0/s1
InChIKeyCPUURZBCPFRZAV-TXTPUJOMSA-N
MW298.43 g/mol
LogP4.74
Rot. Bonds1

About (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 22842444) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID22842444
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(C(=O)O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H26O2/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h5,7,11-12,15-17H,3-4,6,8-10H2,1-2H3,(H,21,22)/t15-,16-,17-,19-,20-/m0/s1
InChIKeyCPUURZBCPFRZAV-TXTPUJOMSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67856638
(1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 126617912
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67646887
1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine
CID 141209476
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
CID 57238424
[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 99572059
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 22842444) is (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(C(=O)O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is CPUURZBCPFRZAV-TXTPUJOMSA-N. The full InChI is InChI=1S/C20H26O2/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h5,7,11-12,15-17H,3-4,6,8-10H2,1-2H3,(H,21,22)/t15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 22842444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).