2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid

C21H26O2 — CID 140980442

IUPAC2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(CC(=O)O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H26O2/c1-13-3-8-19-18-7-5-15-11-14(12-20(22)23)4-6-16(15)17(18)9-10-21(13,19)2/h4,6,11,17-19H,1,3,5,7-10,12H2,2H3,(H,22,23)/t17-,18-,19+,21-/m1/s1
InChIKeyWEXYJEYYTDLUIV-WERVVEIQSA-N
MW310.44 g/mol
LogP4.73
Rot. Bonds2

About 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 140980442) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID140980442
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(CC(=O)O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H26O2/c1-13-3-8-19-18-7-5-15-11-14(12-20(22)23)4-6-16(15)17(18)9-10-21(13,19)2/h4,6,11,17-19H,1,3,5,7-10,12H2,2H3,(H,22,23)/t17-,18-,19+,21-/m1/s1
InChIKeyWEXYJEYYTDLUIV-WERVVEIQSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid with MolForge

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Related Compounds

3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane
CID 142945041
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
N-(13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)formamide
CID 143023125
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
2-[(E)-[(8S,9R,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 98083554
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
CID 91339954
13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 140980442) is 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid is C=C1CC[C@H]2[C@@H]3CCc4cc(CC(=O)O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is WEXYJEYYTDLUIV-WERVVEIQSA-N. The full InChI is InChI=1S/C21H26O2/c1-13-3-8-19-18-7-5-15-11-14(12-20(22)23)4-6-16(15)17(18)9-10-21(13,19)2/h4,6,11,17-19H,1,3,5,7-10,12H2,2H3,(H,22,23)/t17-,18-,19+,21-/m1/s1.
What are the key properties of 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 310.44 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 140980442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).