4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C41H53FN2O6 — CID 138456233

IUPAC4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)CC5CCC4(C)[C@]3(C)CCC2(c2nnc(-c3ccccc3F)o2)CC1=O
InChIInChI=1S/C41H53FN2O6/c1-23(2)32-29(45)21-41(35-44-43-34(50-35)26-10-8-9-11-28(26)42)19-18-39(6)27(33(32)41)12-13-30-38(5)16-15-25(20-24(38)14-17-40(30,39)7)49-31(46)22-37(3,4)36(47)48/h8-11,23-25,27,30H,12-22H2,1-7H3,(H,47,48)/t24?,25?,27?,30?,38?,39-,40?,41?/m1/s1
InChIKeyACNDUVCZNLLYLG-QYBQPHGISA-N
MW688.88 g/mol
LogP8.88
Rot. Bonds7

About 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456233) has the molecular formula C41H53FN2O6 and a molecular weight of 688.88 g/mol. Its IUPAC name is 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID138456233
Molecular FormulaC41H53FN2O6
Molecular Weight688.88 g/mol
Exact Mass688.39
IUPAC Name4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)CC5CCC4(C)[C@]3(C)CCC2(c2nnc(-c3ccccc3F)o2)CC1=O
InChIInChI=1S/C41H53FN2O6/c1-23(2)32-29(45)21-41(35-44-43-34(50-35)26-10-8-9-11-28(26)42)19-18-39(6)27(33(32)41)12-13-30-38(5)16-15-25(20-24(38)14-17-40(30,39)7)49-31(46)22-37(3,4)36(47)48/h8-11,23-25,27,30H,12-22H2,1-7H3,(H,47,48)/t24?,25?,27?,30?,38?,39-,40?,41?/m1/s1
InChIKeyACNDUVCZNLLYLG-QYBQPHGISA-N
XLogP8.88
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3a-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123578115
4-[[3a-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123964072
4-[[3a-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123770203
4-[[3a-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123490494
4-[[5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123658682
4-[[3a-[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123963048
2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2-methyl-4-oxobutanoic acid
CID 138456597
4-[[3a-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 78147328
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71678201
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456161
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456710
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456345

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456233) is 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)CC5CCC4(C)[C@]3(C)CCC2(c2nnc(-c3ccccc3F)o2)CC1=O.
What is the InChIKey of 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ACNDUVCZNLLYLG-QYBQPHGISA-N. The full InChI is InChI=1S/C41H53FN2O6/c1-23(2)32-29(45)21-41(35-44-43-34(50-35)26-10-8-9-11-28(26)42)19-18-39(6)27(33(32)41)12-13-30-38(5)16-15-25(20-24(38)14-17-40(30,39)7)49-31(46)22-37(3,4)36(47)48/h8-11,23-25,27,30H,12-22H2,1-7H3,(H,47,48)/t24?,25?,27?,30?,38?,39-,40?,41?/m1/s1.
What are the key properties of 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 688.88 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).