5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid

C25H36O5 — CID 163758021

IUPAC5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid
SMILESCCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@]2(C)OC(=O)CCCC(=O)O
InChIInChI=1S/C25H36O5/c1-3-25-14-11-19-18-10-8-17(26)15-16(18)7-9-20(19)21(25)12-13-24(25,2)30-23(29)6-4-5-22(27)28/h15,18-21H,3-14H2,1-2H3,(H,27,28)/t18?,19?,20?,21?,24-,25?/m0/s1
InChIKeyLVUCRYZQJVNNNV-ONYQPHQESA-N
MW416.56 g/mol
LogP5.08
Rot. Bonds6

About 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid

5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid (PubChem CID 163758021) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid
PubChem CID163758021
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid
SMILESCCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@]2(C)OC(=O)CCCC(=O)O
InChIInChI=1S/C25H36O5/c1-3-25-14-11-19-18-10-8-17(26)15-16(18)7-9-20(19)21(25)12-13-24(25,2)30-23(29)6-4-5-22(27)28/h15,18-21H,3-14H2,1-2H3,(H,27,28)/t18?,19?,20?,21?,24-,25?/m0/s1
InChIKeyLVUCRYZQJVNNNV-ONYQPHQESA-N
XLogP5.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

[(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate
CID 44631954
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
[(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 125125624
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 19688
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-methoxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88834507
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;heptanoic acid
CID 87098452
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858

Frequently Asked Questions

What is the IUPAC name of 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid (CID 163758021) is 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid is CCC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@]2(C)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid?
The InChIKey is LVUCRYZQJVNNNV-ONYQPHQESA-N. The full InChI is InChI=1S/C25H36O5/c1-3-25-14-11-19-18-10-8-17(26)15-16(18)7-9-20(19)21(25)12-13-24(25,2)30-23(29)6-4-5-22(27)28/h15,18-21H,3-14H2,1-2H3,(H,27,28)/t18?,19?,20?,21?,24-,25?/m0/s1.
What are the key properties of 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid?
5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid has a molecular weight of 416.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 163758021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).