(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C20H24F2O3 — CID 67730329

IUPAC(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@]12C(=CC(=O)C(F)=C1F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C20H24F2O3/c1-19-8-7-13-11(12(19)5-6-14(19)18(24)25)4-3-10-9-15(23)16(21)17(22)20(10,13)2/h9,11-14H,3-8H2,1-2H3,(H,24,25)/t11-,12-,13-,14+,19-,20-/m0/s1
InChIKeyCVHPTZFHXWUNJV-OJFCGGSYSA-N
MW350.41 g/mol
LogP4.59
Rot. Bonds1

About (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67730329) has the molecular formula C20H24F2O3 and a molecular weight of 350.41 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID67730329
Molecular FormulaC20H24F2O3
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@]12C(=CC(=O)C(F)=C1F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C20H24F2O3/c1-19-8-7-13-11(12(19)5-6-14(19)18(24)25)4-3-10-9-15(23)16(21)17(22)20(10,13)2/h9,11-14H,3-8H2,1-2H3,(H,24,25)/t11-,12-,13-,14+,19-,20-/m0/s1
InChIKeyCVHPTZFHXWUNJV-OJFCGGSYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid
CID 88745213
(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
(8S,9S,10S,13S,14S,17S)-10-(acetyloxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574751
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 90768437
(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91583489
methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 70467836
(8R,9R,10S,13S,14R,17R)-17-acetyl-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7004685
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67730329) is (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@]12C(=CC(=O)C(F)=C1F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is CVHPTZFHXWUNJV-OJFCGGSYSA-N. The full InChI is InChI=1S/C20H24F2O3/c1-19-8-7-13-11(12(19)5-6-14(19)18(24)25)4-3-10-9-15(23)16(21)17(22)20(10,13)2/h9,11-14H,3-8H2,1-2H3,(H,24,25)/t11-,12-,13-,14+,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 350.41 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67730329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).