2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid

C21H24O4 — CID 70578945

IUPAC2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=CC(=O)O)CC[C@@H]12
InChIInChI=1S/C21H24O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h7-10,15-16,19H,3-6,11H2,1-2H3,(H,24,25)/t15-,16-,19+,20-,21+/m0/s1
InChIKeyPUPAKPRYWZLDNG-ZNRKGROKSA-N
MW340.42 g/mol
LogP3.48
Rot. Bonds1

About 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid

2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid (PubChem CID 70578945) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
PubChem CID70578945
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=CC(=O)O)CC[C@@H]12
InChIInChI=1S/C21H24O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h7-10,15-16,19H,3-6,11H2,1-2H3,(H,24,25)/t15-,16-,19+,20-,21+/m0/s1
InChIKeyPUPAKPRYWZLDNG-ZNRKGROKSA-N
XLogP3.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
methyl (2E)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 5354401
methyl (2Z)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 6385100
methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
CID 99568508
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
N-benzyl-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 143830070
[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 57128322
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 121225242

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid (CID 70578945) is 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=CC(=O)O)CC[C@@H]12.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid?
The InChIKey is PUPAKPRYWZLDNG-ZNRKGROKSA-N. The full InChI is InChI=1S/C21H24O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h7-10,15-16,19H,3-6,11H2,1-2H3,(H,24,25)/t15-,16-,19+,20-,21+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid?
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid has a molecular weight of 340.42 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid is sourced from PubChem (CID 70578945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).