4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C33H54N2O5 — CID 143847191

IUPAC4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NC(N)=O)CCCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C33H54N2O5/c1-29(2,27(37)38)19-26(36)40-25-14-17-32(6)23(30(25,3)4)13-16-31(5)21-12-18-33(35-28(34)39)15-8-7-9-22(33)20(21)10-11-24(31)32/h20-25H,7-19H2,1-6H3,(H,37,38)(H3,34,35,39)
InChIKeyVLDGGLJHNSYAIT-UHFFFAOYSA-N
MW558.80 g/mol
LogP6.68
Rot. Bonds5

About 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 143847191) has the molecular formula C33H54N2O5 and a molecular weight of 558.80 g/mol. Its IUPAC name is 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID143847191
Molecular FormulaC33H54N2O5
Molecular Weight558.80 g/mol
Exact Mass558.40
IUPAC Name4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NC(N)=O)CCCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C33H54N2O5/c1-29(2,27(37)38)19-26(36)40-25-14-17-32(6)23(30(25,3)4)13-16-31(5)21-12-18-33(35-28(34)39)15-8-7-9-22(33)20(21)10-11-24(31)32/h20-25H,7-19H2,1-6H3,(H,37,38)(H3,34,35,39)
InChIKeyVLDGGLJHNSYAIT-UHFFFAOYSA-N
XLogP6.68
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(11aS)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144662626
4-[[5b,8,8,11a-tetramethyl-3a-(1,3-thiazole-4-carbonylamino)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;prop-1-ene
CID 143847253
4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 143847176
(3a-formamido-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-4-oxobutanoate
CID 143847178
2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid
CID 143815758
4-[[5b,8,8,11a-tetramethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopropyl]carbamoyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 126559018
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-[[(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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-acetamido-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 58208564
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 143847191) is 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NC(N)=O)CCCCC5C4CCC32)C1(C)C)C(=O)O.
What is the InChIKey of 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VLDGGLJHNSYAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N2O5/c1-29(2,27(37)38)19-26(36)40-25-14-17-32(6)23(30(25,3)4)13-16-31(5)21-12-18-33(35-28(34)39)15-8-7-9-22(33)20(21)10-11-24(31)32/h20-25H,7-19H2,1-6H3,(H,37,38)(H3,34,35,39).
What are the key properties of 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 558.80 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 143847191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).