4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid

C23H30O6 — CID 625020

IUPAC4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid
SMILESCC12CC(OC(=O)CCC(=O)O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C23H30O6/c1-22-10-9-14(24)11-13(22)3-4-15-16-5-6-18(25)23(16,2)12-17(21(15)22)29-20(28)8-7-19(26)27/h11,15-17,21H,3-10,12H2,1-2H3,(H,26,27)
InChIKeyNOALTCHZPRZGCP-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.47
Rot. Bonds4

About 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid

4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid (PubChem CID 625020) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid
PubChem CID625020
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid
SMILESCC12CC(OC(=O)CCC(=O)O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C23H30O6/c1-22-10-9-14(24)11-13(22)3-4-15-16-5-6-18(25)23(16,2)12-17(21(15)22)29-20(28)8-7-19(26)27/h11,15-17,21H,3-10,12H2,1-2H3,(H,26,27)
InChIKeyNOALTCHZPRZGCP-UHFFFAOYSA-N
XLogP3.47
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 11144477
4-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 18397780
6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-6-oxohexanoic acid
CID 102240775
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
[(8S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate
CID 50987383
4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 6400914
(8S,10R,13S)-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145342869
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771

Frequently Asked Questions

What is the IUPAC name of 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid (CID 625020) is 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid is CC12CC(OC(=O)CCC(=O)O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O.
What is the InChIKey of 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid?
The InChIKey is NOALTCHZPRZGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-22-10-9-14(24)11-13(22)3-4-15-16-5-6-18(25)23(16,2)12-17(21(15)22)29-20(28)8-7-19(26)27/h11,15-17,21H,3-10,12H2,1-2H3,(H,26,27).
What are the key properties of 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid?
4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid has a molecular weight of 402.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 625020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).