4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid

C28H40O9 — CID 24843109

IUPAC4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)OCC(=O)C1(O)CCC2C3C(OC(=O)CCC(=O)O)C(C)C4CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C28H40O9/c1-15-20-13-17(30)7-10-26(20,3)18-8-11-27(4)19(9-12-28(27,35)21(31)14-36-16(2)29)24(18)25(15)37-23(34)6-5-22(32)33/h15,18-20,24-25,35H,5-14H2,1-4H3,(H,32,33)
InChIKeyKGUPUBDYYAQTTC-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.09
Rot. Bonds7

About 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid

4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid (PubChem CID 24843109) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid
PubChem CID24843109
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)OCC(=O)C1(O)CCC2C3C(OC(=O)CCC(=O)O)C(C)C4CC(=O)CCC4(C)C3CCC21C
InChIInChI=1S/C28H40O9/c1-15-20-13-17(30)7-10-26(20,3)18-8-11-27(4)19(9-12-28(27,35)21(31)14-36-16(2)29)24(18)25(15)37-23(34)6-5-22(32)33/h15,18-20,24-25,35H,5-14H2,1-4H3,(H,32,33)
InChIKeyKGUPUBDYYAQTTC-UHFFFAOYSA-N
XLogP3.09
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
[2-[(5R,8R,9R,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 162975850
[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate
CID 540967
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 91328638
[2-[(5R,8S,9R,10R,13R,14S,17R)-17-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11890305
[2-[(6S,8R,9R,10S,13S,14S,17R)-17-hydroxy-6,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970516
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
4-[2-[(6S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-17-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 15069860
4-[2-[(10S,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 89458730

Frequently Asked Questions

What is the IUPAC name of 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid (CID 24843109) is 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid is CC(=O)OCC(=O)C1(O)CCC2C3C(OC(=O)CCC(=O)O)C(C)C4CC(=O)CCC4(C)C3CCC21C.
What is the InChIKey of 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid?
The InChIKey is KGUPUBDYYAQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O9/c1-15-20-13-17(30)7-10-26(20,3)18-8-11-27(4)19(9-12-28(27,35)21(31)14-36-16(2)29)24(18)25(15)37-23(34)6-5-22(32)33/h15,18-20,24-25,35H,5-14H2,1-4H3,(H,32,33).
What are the key properties of 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid?
4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid has a molecular weight of 520.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 24843109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).