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

C23H32O3 — CID 162018564

IUPAC3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O3/c1-21(11-9-20(25)26)10-7-19-17-5-4-15-14-16(24)6-12-22(15,2)18(17)8-13-23(19,21)3/h4-5,14,17-19H,6-13H2,1-3H3,(H,25,26)/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKeyYULFDJFQJXMISR-JZTHCNPZSA-N
MW356.51 g/mol
LogP5.17
Rot. Bonds3

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

3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 162018564) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID162018564
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O3/c1-21(11-9-20(25)26)10-7-19-17-5-4-15-14-16(24)6-12-22(15,2)18(17)8-13-23(19,21)3/h4-5,14,17-19H,6-13H2,1-3H3,(H,25,26)/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKeyYULFDJFQJXMISR-JZTHCNPZSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57007436
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride
CID 173418007
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid
CID 70479014
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
CID 15340860
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91275817
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 70466778
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 162018564) is 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is C[C@@]1(CCC(=O)O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is YULFDJFQJXMISR-JZTHCNPZSA-N. The full InChI is InChI=1S/C23H32O3/c1-21(11-9-20(25)26)10-7-19-17-5-4-15-14-16(24)6-12-22(15,2)18(17)8-13-23(19,21)3/h4-5,14,17-19H,6-13H2,1-3H3,(H,25,26)/t17-,18+,19+,21+,22+,23+/m1/s1.
What are the key properties of 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 356.51 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 162018564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).