4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid

C25H36O5 — CID 134217408

IUPAC4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid
SMILESC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H36O5/c1-15(30-23(29)9-8-22(27)28)19-6-7-20-18-5-4-16-14-17(26)10-12-24(16,2)21(18)11-13-25(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,27,28)/t15-,18?,19+,20?,21?,24-,25+/m0/s1
InChIKeyOHXRFBYLPVQYGT-SVAVDPJZSA-N
MW416.56 g/mol
LogP4.93
Rot. Bonds5

About 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid

4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 134217408) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid
PubChem CID134217408
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid
SMILESC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H36O5/c1-15(30-23(29)9-8-22(27)28)19-6-7-20-18-5-4-16-14-17(26)10-12-24(16,2)21(18)11-13-25(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,27,28)/t15-,18?,19+,20?,21?,24-,25+/m0/s1
InChIKeyOHXRFBYLPVQYGT-SVAVDPJZSA-N
XLogP4.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
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,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,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
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium
CID 134205101
2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-dioctylazanium
CID 134205091
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-trimethylsilyloxyethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91709817
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid (CID 134217408) is 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid is C[C@H](OC(=O)CCC(=O)O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid?
The InChIKey is OHXRFBYLPVQYGT-SVAVDPJZSA-N. The full InChI is InChI=1S/C25H36O5/c1-15(30-23(29)9-8-22(27)28)19-6-7-20-18-5-4-16-14-17(26)10-12-24(16,2)21(18)11-13-25(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,27,28)/t15-,18?,19+,20?,21?,24-,25+/m0/s1.
What are the key properties of 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid?
4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 416.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134217408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).