4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C41H64N2O6 — CID 126542353

IUPAC4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC1C(OC(=O)CC(C)(C)C(=O)O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)N3CCCC3C(=O)N3CCCC3)CCC21C
InChIInChI=1S/C41H64N2O6/c1-26-27-15-19-40(6)32(38(27,4)18-16-31(26)49-33(44)25-37(2,3)36(47)48)14-13-28-29-11-9-17-41(29,21-20-39(28,40)5)35(46)43-24-10-12-30(43)34(45)42-22-7-8-23-42/h26-32H,7-25H2,1-6H3,(H,47,48)
InChIKeyXBOHFHWWRGDMOQ-UHFFFAOYSA-N
MW680.97 g/mol
LogP7.48
Rot. Bonds6

About 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 126542353) has the molecular formula C41H64N2O6 and a molecular weight of 680.97 g/mol. Its IUPAC name is 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID126542353
Molecular FormulaC41H64N2O6
Molecular Weight680.97 g/mol
Exact Mass680.48
IUPAC Name4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC1C(OC(=O)CC(C)(C)C(=O)O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)N3CCCC3C(=O)N3CCCC3)CCC21C
InChIInChI=1S/C41H64N2O6/c1-26-27-15-19-40(6)32(38(27,4)18-16-31(26)49-33(44)25-37(2,3)36(47)48)14-13-28-29-11-9-17-41(29,21-20-39(28,40)5)35(46)43-24-10-12-30(43)34(45)42-22-7-8-23-42/h26-32H,7-25H2,1-6H3,(H,47,48)
InChIKeyXBOHFHWWRGDMOQ-UHFFFAOYSA-N
XLogP7.48
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.97
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,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

5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 129081979
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
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]carbamoyl]-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 50924228
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
[5b,8,11a-trimethyl-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)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;prop-1-ene
CID 145237913
4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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;amino(diaminomethylidene)azanium;hydrogen carbonate
CID 137148173
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
1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysene-3a-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 50925000
4-[[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-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 126749138
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333

Frequently Asked Questions

What is the IUPAC name of 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 126542353) is 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,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-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC1C(OC(=O)CC(C)(C)C(=O)O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)N3CCCC3C(=O)N3CCCC3)CCC21C.
What is the InChIKey of 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is XBOHFHWWRGDMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N2O6/c1-26-27-15-19-40(6)32(38(27,4)18-16-31(26)49-33(44)25-37(2,3)36(47)48)14-13-28-29-11-9-17-41(29,21-20-39(28,40)5)35(46)43-24-10-12-30(43)34(45)42-22-7-8-23-42/h26-32H,7-25H2,1-6H3,(H,47,48).
What are the key properties of 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 680.97 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 126542353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).