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

C39H61NO6 — CID 70994149

About 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

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 (PubChem CID 70994149) has the molecular formula C39H61NO6 and a molecular weight of 639.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70994149
• Molecular Formula: C39H61NO6
• Molecular Weight: 639.92 g/mol
• Exact Mass: 639.45
• IUPAC Name: 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
• SMILES: CC(C)C1=C2C3CCC4[C@@](C)(CCC5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]54C)C3CC[C@@]2(NC(=O)C(C)(C)C)CC1=O
• InChI: InChI=1S/C39H61NO6/c1-22(2)30-25(41)20-39(40-32(43)34(3,4)5)19-14-24-23(31(30)39)12-13-27-37(24,10)17-15-26-36(8,9)28(16-18-38(26,27)11)46-29(42)21-35(6,7)33(44)45/h22-24,26-28H,12-21H2,1-11H3,(H,40,43)(H,44,45)/t23?,24?,26?,27?,28-,37-,38-,39+/m0/s1
• InChIKey: MLBBFCUGZBVEKJ-BTFKHGAFSA-N
• XLogP: 7.90
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1=C2C3CCC4[C@@](C)(CCC5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]54C)C3CC[C@@]2(NC(=O)C(C)(C)C)CC1=O.

What is the InChIKey of 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?

The InChIKey is MLBBFCUGZBVEKJ-BTFKHGAFSA-N. The full InChI is InChI=1S/C39H61NO6/c1-22(2)30-25(41)20-39(40-32(43)34(3,4)5)19-14-24-23(31(30)39)12-13-27-37(24,10)17-15-26-36(8,9)28(16-18-38(26,27)11)46-29(42)21-35(6,7)33(44)45/h22-24,26-28H,12-21H2,1-11H3,(H,40,43)(H,44,45)/t23?,24?,26?,27?,28-,37-,38-,39+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 639.92 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70994149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).