4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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

C48H76N2O7 — CID 118037219

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 118037219) has the molecular formula C48H76N2O7 and a molecular weight of 793.14 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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: 118037219
• Molecular Formula: C48H76N2O7
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.57
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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
• SMILES: CC(C)(CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5C(C6(C)CC6)CC[C@]5(C(=O)N[C@H]5C[C@@H](C(=O)N6CCOCC6)C5(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)C(=O)O
• InChI: InChI=1S/C48H76N2O7/c1-41(2,40(54)55)28-36(51)57-35-15-16-45(8)32(43(35,5)6)14-17-47(10)33(45)12-11-30-37-29(44(7)19-20-44)13-18-48(37,22-21-46(30,47)9)39(53)49-34-27-31(42(34,3)4)38(52)50-23-25-56-26-24-50/h29-35,37H,11-28H2,1-10H3,(H,49,53)(H,54,55)/t29?,30-,31+,32+,33-,34+,35+,37?,45+,46-,47-,48+/m1/s1
• InChIKey: WHCJMEJXWOYLPG-CELLNNKCSA-N
• XLogP: 8.67
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 118037219) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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)(CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5C(C6(C)CC6)CC[C@]5(C(=O)N[C@H]5C[C@@H](C(=O)N6CCOCC6)C5(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)C(=O)O.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 WHCJMEJXWOYLPG-CELLNNKCSA-N. The full InChI is InChI=1S/C48H76N2O7/c1-41(2,40(54)55)28-36(51)57-35-15-16-45(8)32(43(35,5)6)14-17-47(10)33(45)12-11-30-37-29(44(7)19-20-44)13-18-48(37,22-21-46(30,47)9)39(53)49-34-27-31(42(34,3)4)38(52)50-23-25-56-26-24-50/h29-35,37H,11-28H2,1-10H3,(H,49,53)(H,54,55)/t29?,30-,31+,32+,33-,34+,35+,37?,45+,46-,47-,48+/m1/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 793.14 g/mol, XLogP of 8.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[(1S,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 118037219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).