(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

C21H28O4 — CID 90965160

IUPAC(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC3(O)C(=O)O)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C21H28O4/c1-12-10-14-15(19(2)7-4-13(22)11-17(12)19)5-8-20(3)16(14)6-9-21(20,25)18(23)24/h10-11,14-16,25H,4-9H2,1-3H3,(H,23,24)/t14-,15+,16+,19-,20+,21?/m1/s1
InChIKeySTXFHQFJDIRGFX-YRZJNLSESA-N
MW344.45 g/mol
LogP3.50
Rot. Bonds1

About (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 90965160) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID90965160
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC3(O)C(=O)O)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C21H28O4/c1-12-10-14-15(19(2)7-4-13(22)11-17(12)19)5-8-20(3)16(14)6-9-21(20,25)18(23)24/h10-11,14-16,25H,4-9H2,1-3H3,(H,23,24)/t14-,15+,16+,19-,20+,21?/m1/s1
InChIKeySTXFHQFJDIRGFX-YRZJNLSESA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride
CID 174813955
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101434477
(13S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 66668707
6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 12769530
(8R,9S,10R,13S,14S)-6,10,13-trimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54425312
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 26604441
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 101434478
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate;hydrochloride
CID 140557798

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 90965160) is (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is CC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC3(O)C(=O)O)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is STXFHQFJDIRGFX-YRZJNLSESA-N. The full InChI is InChI=1S/C21H28O4/c1-12-10-14-15(19(2)7-4-13(22)11-17(12)19)5-8-20(3)16(14)6-9-21(20,25)18(23)24/h10-11,14-16,25H,4-9H2,1-3H3,(H,23,24)/t14-,15+,16+,19-,20+,21?/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 90965160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).