4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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

C42H68N2O5 — CID 77452414

IUPAC4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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
SMILESCC(C)C1CCC2(CC(=O)N3CC4CC3CN4)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H68N2O5/c1-25(2)28-12-17-42(21-33(45)44-24-26-20-27(44)23-43-26)19-18-40(8)29(35(28)42)10-11-31-39(7)15-14-32(49-34(46)22-37(3,4)36(47)48)38(5,6)30(39)13-16-41(31,40)9/h25-32,35,43H,10-24H2,1-9H3,(H,47,48)
InChIKeyNUNQTMHPYPFHMV-UHFFFAOYSA-N
MW681.01 g/mol
LogP8.10
Rot. Bonds7

About 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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

4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 (PubChem CID 77452414) has the molecular formula C42H68N2O5 and a molecular weight of 681.01 g/mol. Its IUPAC name is 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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.

Molecular Properties

Compound Name4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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
PubChem CID77452414
Molecular FormulaC42H68N2O5
Molecular Weight681.01 g/mol
Exact Mass680.51
IUPAC Name4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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
SMILESCC(C)C1CCC2(CC(=O)N3CC4CC3CN4)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H68N2O5/c1-25(2)28-12-17-42(21-33(45)44-24-26-20-27(44)23-43-26)19-18-40(8)29(35(28)42)10-11-31-39(7)15-14-32(49-34(46)22-37(3,4)36(47)48)38(5,6)30(39)13-16-41(31,40)9/h25-32,35,43H,10-24H2,1-9H3,(H,47,48)
InChIKeyNUNQTMHPYPFHMV-UHFFFAOYSA-N
XLogP8.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 with MolForge

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Related Compounds

4-[[(3aR,5aR,5bR,9S,11aR,13aR)-3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 126757863
4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 126757960
4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-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 126757945
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
trans-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 66859993
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]-5-oxopentanoic acid
CID 3013536
2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 145477818
4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-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-3a-yl]ethoxy]-4-oxobutanoic acid
CID 124914616
4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]-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 88577651
4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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 143669249
4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(2R)-2-(2-methylsulfonylethyl)pyrrolidin-1-yl]-2-oxoethyl]-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 159235419
(1R,5aR,5bR,7aR,11aR,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-carboxylic acid
CID 59729905

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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?
The IUPAC name of 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 77452414) is 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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.
What is the SMILES notation for 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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?
The canonical SMILES for 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 is CC(C)C1CCC2(CC(=O)N3CC4CC3CN4)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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?
The InChIKey is NUNQTMHPYPFHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O5/c1-25(2)28-12-17-42(21-33(45)44-24-26-20-27(44)23-43-26)19-18-40(8)29(35(28)42)10-11-31-39(7)15-14-32(49-34(46)22-37(3,4)36(47)48)38(5,6)30(39)13-16-41(31,40)9/h25-32,35,43H,10-24H2,1-9H3,(H,47,48).
What are the key properties of 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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?
4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 has a molecular weight of 681.01 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-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 is sourced from PubChem (CID 77452414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).