4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C36H54O6 — CID 143827067

IUPAC4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(=O)[C@@]12CCC3[C@H](CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C36H54O6/c1-20(2)29-24(38)18-36(21(3)37)17-12-23-22(30(29)36)10-11-26-34(23,8)15-13-25-33(6,7)27(14-16-35(25,26)9)42-28(39)19-32(4,5)31(40)41/h20,22-23,25-27H,10-19H2,1-9H3,(H,40,41)/t22-,23?,25?,26?,27-,34-,35-,36-/m0/s1
InChIKeyWKHGPCSDWIMWNX-IJCGSTHHSA-N
MW582.82 g/mol
LogP7.58
Rot. Bonds6

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

4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 143827067) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID143827067
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Name4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(=O)[C@@]12CCC3[C@H](CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C36H54O6/c1-20(2)29-24(38)18-36(21(3)37)17-12-23-22(30(29)36)10-11-26-34(23,8)15-13-25-33(6,7)27(14-16-35(25,26)9)42-28(39)19-32(4,5)31(40)41/h20,22-23,25-27H,10-19H2,1-9H3,(H,40,41)/t22-,23?,25?,26?,27-,34-,35-,36-/m0/s1
InChIKeyWKHGPCSDWIMWNX-IJCGSTHHSA-N
XLogP7.58
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,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-[[(3aR)-5b,8,8,11a-tetramethyl-2-oxo-3a-(1-phenylethylcarbamoyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 143826989
4-[[(3aR,5bS,9S,11aR)-3a-(2,2-dimethylpropanoylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 70994149
4-[[(3aR,5bS,9S,11aR)-3a-(cyclohexylcarbamoylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 70994111
4-[[3a-[2-[carboxymethyl(propan-2-yl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647733
4-[[3a-(2-benzamidoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647803
4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647554
[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 143827070
4-[[3a-[2-[2-(dimethylamino)ethyl-(2-phenylethyl)amino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647698
[3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid
CID 143827288
4-[[3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130283423
4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647763
tert-butyl 8-[(3aR,9S,13aS)-9-acetyloxy-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 143826863

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 143827067) is 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,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-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(=O)[C@@]12CCC3[C@H](CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C1=C(C(C)C)C(=O)C2.
What is the InChIKey of 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WKHGPCSDWIMWNX-IJCGSTHHSA-N. The full InChI is InChI=1S/C36H54O6/c1-20(2)29-24(38)18-36(21(3)37)17-12-23-22(30(29)36)10-11-26-34(23,8)15-13-25-33(6,7)27(14-16-35(25,26)9)42-28(39)19-32(4,5)31(40)41/h20,22-23,25-27H,10-19H2,1-9H3,(H,40,41)/t22-,23?,25?,26?,27-,34-,35-,36-/m0/s1.
What are the key properties of 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 582.82 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5bS,9S,11aR,13aS)-3a-acetyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 143827067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).