2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid

C21H24O4 — CID 22790502

IUPAC2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)C(=O)O)CC[C@@H]12
InChIInChI=1S/C21H24O4/c1-20-9-7-13(22)11-12(20)3-4-14-15-5-6-17(18(23)19(24)25)21(15,2)10-8-16(14)20/h7-9,11,14-15,17H,3-6,10H2,1-2H3,(H,24,25)/t14-,15-,17+,20-,21-/m0/s1
InChIKeyXEZDGEIPTDNRMK-APLWCEOHSA-N
MW340.42 g/mol
LogP3.48
Rot. Bonds2

About 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid

2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid (PubChem CID 22790502) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
PubChem CID22790502
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)C(=O)O)CC[C@@H]12
InChIInChI=1S/C21H24O4/c1-20-9-7-13(22)11-12(20)3-4-14-15-5-6-17(18(23)19(24)25)21(15,2)10-8-16(14)20/h7-9,11,14-15,17H,3-6,10H2,1-2H3,(H,24,25)/t14-,15-,17+,20-,21-/m0/s1
InChIKeyXEZDGEIPTDNRMK-APLWCEOHSA-N
XLogP3.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid with MolForge

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Related Compounds

(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 124762025
2-[(8S,10S,13R,14S,17R)-17-hydroxy-10-methyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 141429216
10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 18436641
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
3,3-dihydroxy-4-oxo-4-[(8S,10S,13S,14S,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 70459744
(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 57289517
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid (CID 22790502) is 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)C(=O)O)CC[C@@H]12.
What is the InChIKey of 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
The InChIKey is XEZDGEIPTDNRMK-APLWCEOHSA-N. The full InChI is InChI=1S/C21H24O4/c1-20-9-7-13(22)11-12(20)3-4-14-15-5-6-17(18(23)19(24)25)21(15,2)10-8-16(14)20/h7-9,11,14-15,17H,3-6,10H2,1-2H3,(H,24,25)/t14-,15-,17+,20-,21-/m0/s1.
What are the key properties of 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid has a molecular weight of 340.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid is sourced from PubChem (CID 22790502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).