4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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

C41H59N3O6 — CID 71589821

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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 (PubChem CID 71589821) has the molecular formula C41H59N3O6 and a molecular weight of 689.94 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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
• PubChem CID: 71589821
• Molecular Formula: C41H59N3O6
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.44
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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
• SMILES: CC(C)C1=C2C3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)Nc2ccccn2)CC1=O
• InChI: InChI=1S/C41H59N3O6/c1-24(2)32-26(45)22-41(44-35(49)43-30-12-10-11-21-42-30)20-19-39(8)25(33(32)41)13-14-28-38(7)17-16-29(50-31(46)23-36(3,4)34(47)48)37(5,6)27(38)15-18-40(28,39)9/h10-12,21,24-25,27-29H,13-20,22-23H2,1-9H3,(H,47,48)(H2,42,43,44,49)/t25?,27-,28+,29-,38-,39+,40+,41+/m0/s1
• InChIKey: LGNDPBAQVQRYGM-UWBFHCEISA-N
• XLogP: 8.35
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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?

The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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 71589821) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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?

The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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 is CC(C)C1=C2C3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)Nc2ccccn2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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?

The InChIKey is LGNDPBAQVQRYGM-UWBFHCEISA-N. The full InChI is InChI=1S/C41H59N3O6/c1-24(2)32-26(45)22-41(44-35(49)43-30-12-10-11-21-42-30)20-19-39(8)25(33(32)41)13-14-28-38(7)17-16-29(50-31(46)23-36(3,4)34(47)48)37(5,6)27(38)15-18-40(28,39)9/h10-12,21,24-25,27-29H,13-20,22-23H2,1-9H3,(H,47,48)(H2,42,43,44,49)/t25?,27-,28+,29-,38-,39+,40+,41+/m0/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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?

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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 has a molecular weight of 689.94 g/mol, XLogP of 8.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-2-ylcarbamoylamino)-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 is sourced from PubChem (CID 71589821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).