(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C19H24O3 — CID 66574384

IUPAC(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3/c1-19-9-8-14-13-4-3-12(18(21)22)10-11(13)2-5-15(14)16(19)6-7-17(19)20/h2,10,13-16H,3-9H2,1H3,(H,21,22)/t13-,14+,15+,16-,19-/m0/s1
InChIKeyFCFPLTRQOYJAKG-RGQDEETRSA-N
MW300.40 g/mol
LogP3.75
Rot. Bonds1

About (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 66574384) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID66574384
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3/c1-19-9-8-14-13-4-3-12(18(21)22)10-11(13)2-5-15(14)16(19)6-7-17(19)20/h2,10,13-16H,3-9H2,1H3,(H,21,22)/t13-,14+,15+,16-,19-/m0/s1
InChIKeyFCFPLTRQOYJAKG-RGQDEETRSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 66574384) is (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is FCFPLTRQOYJAKG-RGQDEETRSA-N. The full InChI is InChI=1S/C19H24O3/c1-19-9-8-14-13-4-3-12(18(21)22)10-11(13)2-5-15(14)16(19)6-7-17(19)20/h2,10,13-16H,3-9H2,1H3,(H,21,22)/t13-,14+,15+,16-,19-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 66574384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).