4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid

C23H32O6 — CID 53367521

IUPAC4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
SMILESO=C(O)CCC(=O)OCC(=O)C1CCC2C1CCC1C3CCC(=O)CC3CCC12
InChIInChI=1S/C23H32O6/c24-14-2-4-15-13(11-14)1-3-17-16(15)5-6-19-18(17)7-8-20(19)21(25)12-29-23(28)10-9-22(26)27/h13,15-20H,1-12H2,(H,26,27)
InChIKeyLILNLKMFFJJFMF-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.41
Rot. Bonds6

About 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid

4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid (PubChem CID 53367521) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
PubChem CID53367521
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
SMILESO=C(O)CCC(=O)OCC(=O)C1CCC2C1CCC1C3CCC(=O)CC3CCC12
InChIInChI=1S/C23H32O6/c24-14-2-4-15-13(11-14)1-3-17-16(15)5-6-19-18(17)7-8-20(19)21(25)12-29-23(28)10-9-22(26)27/h13,15-20H,1-12H2,(H,26,27)
InChIKeyLILNLKMFFJJFMF-UHFFFAOYSA-N
XLogP3.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid with MolForge

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Related Compounds

sodium 4-[2-[(8S,9S,10S,13S,17S)-13-methyl-3-oxo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 23665033
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
CID 118900391
(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one
CID 53311043
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
CID 67931978
ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
CID 90296606
(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one
CID 142146851
ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 166941479
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid (CID 53367521) is 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid is O=C(O)CCC(=O)OCC(=O)C1CCC2C1CCC1C3CCC(=O)CC3CCC12.
What is the InChIKey of 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?
The InChIKey is LILNLKMFFJJFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c24-14-2-4-15-13(11-14)1-3-17-16(15)5-6-19-18(17)7-8-20(19)21(25)12-29-23(28)10-9-22(26)27/h13,15-20H,1-12H2,(H,26,27).
What are the key properties of 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?
4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid has a molecular weight of 404.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-oxo-2-(3-oxo-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid is sourced from PubChem (CID 53367521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).