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

C44H61N3O5 — CID 126559018

IUPAC4-[[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
SMILESCC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)NC6(c7ncc(-c8ccccc8)[nH]7)CC6)CCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C44H61N3O5/c1-39(2,38(50)51)25-35(48)52-34-18-21-42(6)32(40(34,3)4)17-20-41(5)29-16-22-43(19-10-13-30(43)28(29)14-15-33(41)42)37(49)47-44(23-24-44)36-45-26-31(46-36)27-11-8-7-9-12-27/h7-9,11-12,26,28-30,32-34H,10,13-25H2,1-6H3,(H,45,46)(H,47,49)(H,50,51)
InChIKeyJONONLWUCDNDRE-UHFFFAOYSA-N
MW711.99 g/mol
LogP9.06
Rot. Bonds8

About 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

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 (PubChem CID 126559018) has the molecular formula C44H61N3O5 and a molecular weight of 711.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID126559018
Molecular FormulaC44H61N3O5
Molecular Weight711.99 g/mol
Exact Mass711.46
IUPAC Name4-[[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
SMILESCC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)NC6(c7ncc(-c8ccccc8)[nH]7)CC6)CCCC5C4CCC32)C1(C)C)C(=O)O
InChIInChI=1S/C44H61N3O5/c1-39(2,38(50)51)25-35(48)52-34-18-21-42(6)32(40(34,3)4)17-20-41(5)29-16-22-43(19-10-13-30(43)28(29)14-15-33(41)42)37(49)47-44(23-24-44)36-45-26-31(46-36)27-11-8-7-9-12-27/h7-9,11-12,26,28-30,32-34H,10,13-25H2,1-6H3,(H,45,46)(H,47,49)(H,50,51)
InChIKeyJONONLWUCDNDRE-UHFFFAOYSA-N
XLogP9.06
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.99
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 126559369
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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(5-phenyl-1H-imidazol-2-yl)piperidine-1-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 129126910
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-[[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-[[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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-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 129122082
4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-propan-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 77107761
4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-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 129126686
5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 144983422
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)NC6(c7ncc(-c8ccccc8)[nH]7)CC6)CCCC5C4CCC32)C1(C)C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is JONONLWUCDNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3O5/c1-39(2,38(50)51)25-35(48)52-34-18-21-42(6)32(40(34,3)4)17-20-41(5)29-16-22-43(19-10-13-30(43)28(29)14-15-33(41)42)37(49)47-44(23-24-44)36-45-26-31(46-36)27-11-8-7-9-12-27/h7-9,11-12,26,28-30,32-34H,10,13-25H2,1-6H3,(H,45,46)(H,47,49)(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 711.99 g/mol, XLogP of 9.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126559018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).