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

C38H58N2O5S — CID 143847253

IUPAC4-[[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
SMILESC=CC.CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NC(=O)c6cscn6)CCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C35H52N2O5S.C3H6/c1-31(2,30(40)41)18-28(38)42-27-13-16-34(6)25(32(27,3)4)12-15-33(5)22-11-17-35(37-29(39)24-19-43-20-36-24)14-7-8-23(35)21(22)9-10-26(33)34;1-3-2/h19-23,25-27H,7-18H2,1-6H3,(H,37,39)(H,40,41);3H,1H2,2H3
InChIKeyXQMNGQCNNPRUDO-UHFFFAOYSA-N
MW654.96 g/mol
LogP8.70
Rot. Bonds6

About 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

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 (PubChem CID 143847253) has the molecular formula C38H58N2O5S and a molecular weight of 654.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID143847253
Molecular FormulaC38H58N2O5S
Molecular Weight654.96 g/mol
Exact Mass654.41
IUPAC Name4-[[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
SMILESC=CC.CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NC(=O)c6cscn6)CCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C35H52N2O5S.C3H6/c1-31(2,30(40)41)18-28(38)42-27-13-16-34(6)25(32(27,3)4)12-15-33(5)22-11-17-35(37-29(39)24-19-43-20-36-24)14-7-8-23(35)21(22)9-10-26(33)34;1-3-2/h19-23,25-27H,7-18H2,1-6H3,(H,37,39)(H,40,41);3H,1H2,2H3
InChIKeyXQMNGQCNNPRUDO-UHFFFAOYSA-N
XLogP8.70
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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
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-[[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
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
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
benzyl (7aR,11bS,13bR)-9-hydroxy-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]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene
CID 145242343
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
(3a-formyl-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) acetate;1-(4-methoxyphenyl)-N-methylmethanamine;prop-1-ene
CID 145477782

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NC(=O)c6cscn6)CCCC5C4CCC32)C1(C)C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is XQMNGQCNNPRUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O5S.C3H6/c1-31(2,30(40)41)18-28(38)42-27-13-16-34(6)25(32(27,3)4)12-15-33(5)22-11-17-35(37-29(39)24-19-43-20-36-24)14-7-8-23(35)21(22)9-10-26(33)34;1-3-2/h19-23,25-27H,7-18H2,1-6H3,(H,37,39)(H,40,41);3H,1H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 654.96 g/mol, XLogP of 8.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143847253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).