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

C43H61NO6 — CID 143826989

IUPAC4-[[(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
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CC[C@@]2(C(=O)NC(C)c2ccccc2)CC1=O
InChIInChI=1S/C43H61NO6/c1-25(2)35-30(45)23-43(37(47)44-26(3)27-13-11-10-12-14-27)22-17-29-28(36(35)43)15-16-32-41(29,8)20-18-31-40(6,7)33(19-21-42(31,32)9)50-34(46)24-39(4,5)38(48)49/h10-14,25-26,28-29,31-33H,15-24H2,1-9H3,(H,44,47)(H,48,49)/t26?,28?,29?,31?,32?,33?,41?,42?,43-/m1/s1
InChIKeyOTLRAWYIDLDKKU-VOUYDKMSSA-N
MW687.96 g/mol
LogP8.87
Rot. Bonds8

About 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

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 (PubChem CID 143826989) has the molecular formula C43H61NO6 and a molecular weight of 687.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID143826989
Molecular FormulaC43H61NO6
Molecular Weight687.96 g/mol
Exact Mass687.45
IUPAC Name4-[[(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
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CC[C@@]2(C(=O)NC(C)c2ccccc2)CC1=O
InChIInChI=1S/C43H61NO6/c1-25(2)35-30(45)23-43(37(47)44-26(3)27-13-11-10-12-14-27)22-17-29-28(36(35)43)15-16-32-41(29,8)20-18-31-40(6,7)33(19-21-42(31,32)9)50-34(46)24-39(4,5)38(48)49/h10-14,25-26,28-29,31-33H,15-24H2,1-9H3,(H,44,47)(H,48,49)/t26?,28?,29?,31?,32?,33?,41?,42?,43-/m1/s1
InChIKeyOTLRAWYIDLDKKU-VOUYDKMSSA-N
XLogP8.87
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[[3a-(2-benzamidoethyl)-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 144647803
4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[(2-propan-2-ylphenyl)carbamoyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 58206777
4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-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 144647763
4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-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 144647779
[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143827284
4-[[(3aS,5aS,5bR,7aR,9S,11aR,11bS,13aS)-5b,8,8,11a,13a-pentamethyl-2-oxo-3a-[(E)-3-oxo-3-[[(1R)-1-pyridin-2-ylethyl]amino]prop-1-enyl]-1-propan-2-yl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71610231
4-[[(3aR,5bS,9S,11aR,13aS)-5b,8,8,11a-tetramethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-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]-3,3-dimethyl-4-oxobutanoic acid
CID 143827093
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130396628
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpyrimidin-5-yl)acetyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 58206766
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[2-(dimethylamino)-1-phenylethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260163
[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-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] acetate
CID 143827070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CC[C@@]2(C(=O)NC(C)c2ccccc2)CC1=O.
What is the InChIKey of 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?
The InChIKey is OTLRAWYIDLDKKU-VOUYDKMSSA-N. The full InChI is InChI=1S/C43H61NO6/c1-25(2)35-30(45)23-43(37(47)44-26(3)27-13-11-10-12-14-27)22-17-29-28(36(35)43)15-16-32-41(29,8)20-18-31-40(6,7)33(19-21-42(31,32)9)50-34(46)24-39(4,5)38(48)49/h10-14,25-26,28-29,31-33H,15-24H2,1-9H3,(H,44,47)(H,48,49)/t26?,28?,29?,31?,32?,33?,41?,42?,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 687.96 g/mol, XLogP of 8.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143826989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).