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

C32H52O4 — CID 144662626

IUPAC4-[[(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
SMILESCC(C)(CC(=O)OC1CC[C@]2(C)C(CCC3(C)C4CCC5(C)CCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C32H52O4/c1-28(2,27(34)35)19-26(33)36-25-14-18-32(7)23(29(25,3)4)13-17-31(6)22-12-16-30(5)15-8-9-21(30)20(22)10-11-24(31)32/h20-25H,8-19H2,1-7H3,(H,34,35)/t20?,21?,22?,23?,24?,25?,30?,31?,32-/m1/s1
InChIKeyILRNBWNBVSDYLK-KGKSCOSESA-N
MW500.76 g/mol
LogP7.88
Rot. Bonds4

About 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

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 (PubChem CID 144662626) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID144662626
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name4-[[(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
SMILESCC(C)(CC(=O)OC1CC[C@]2(C)C(CCC3(C)C4CCC5(C)CCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C32H52O4/c1-28(2,27(34)35)19-26(33)36-25-14-18-32(7)23(29(25,3)4)13-17-31(6)22-12-16-30(5)15-8-9-21(30)20(22)10-11-24(31)32/h20-25H,8-19H2,1-7H3,(H,34,35)/t20?,21?,22?,23?,24?,25?,30?,31?,32-/m1/s1
InChIKeyILRNBWNBVSDYLK-KGKSCOSESA-N
XLogP7.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
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
(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
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,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-[[(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-[[5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 123854410
1-[(3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 163901282
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 118037257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)OC1CC[C@]2(C)C(CCC3(C)C4CCC5(C)CCCC5C4CCC32)C1(C)C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is ILRNBWNBVSDYLK-KGKSCOSESA-N. The full InChI is InChI=1S/C32H52O4/c1-28(2,27(34)35)19-26(33)36-25-14-18-32(7)23(29(25,3)4)13-17-31(6)22-12-16-30(5)15-8-9-21(30)20(22)10-11-24(31)32/h20-25H,8-19H2,1-7H3,(H,34,35)/t20?,21?,22?,23?,24?,25?,30?,31?,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.76 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144662626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).