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

C39H61NO7 — CID 143827093

About 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

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 (PubChem CID 143827093) has the molecular formula C39H61NO7 and a molecular weight of 655.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143827093
• Molecular Formula: C39H61NO7
• Molecular Weight: 655.92 g/mol
• Exact Mass: 655.44
• IUPAC Name: 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
• SMILES: CC(C)C1=C2[C@H]3CCC4[C@@](C)(CCC5C(C)(C)[C@@H](OC(=O)C(C)(C)CC(=O)O)CC[C@@]54C)C3CC[C@@]2(NC(=O)OC(C)(C)C)CC1=O
• InChI: InChI=1S/C39H61NO7/c1-22(2)30-25(41)20-39(40-33(45)47-34(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)46-32(44)35(6,7)21-29(42)43/h22-24,26-28H,12-21H2,1-11H3,(H,40,45)(H,42,43)/t23-,24?,26?,27?,28-,37-,38-,39+/m0/s1
• InChIKey: VAZSUVGPFGRMBQ-AGPCMHTNSA-N
• XLogP: 8.27
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.92
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1=C2[C@H]3CCC4[C@@](C)(CCC5C(C)(C)[C@@H](OC(=O)C(C)(C)CC(=O)O)CC[C@@]54C)C3CC[C@@]2(NC(=O)OC(C)(C)C)CC1=O.

What is the InChIKey of 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?

The InChIKey is VAZSUVGPFGRMBQ-AGPCMHTNSA-N. The full InChI is InChI=1S/C39H61NO7/c1-22(2)30-25(41)20-39(40-33(45)47-34(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)46-32(44)35(6,7)21-29(42)43/h22-24,26-28H,12-21H2,1-11H3,(H,40,45)(H,42,43)/t23-,24?,26?,27?,28-,37-,38-,39+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 655.92 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143827093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).