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

C49H77NO7 — CID 149455253

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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 149455253) has the molecular formula C49H77NO7 and a molecular weight of 792.15 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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: 149455253
• Molecular Formula: C49H77NO7
• Molecular Weight: 792.15 g/mol
• Exact Mass: 791.57
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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)C[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/C49H77NO7/c1-42(2,41(54)55)29-38(52)57-37-15-16-46(8)34(44(37,5)6)14-17-48(10)35(46)12-11-32-39-31(45(7)19-20-45)13-18-49(39,22-21-47(32,48)9)36(51)28-30-27-33(43(30,3)4)40(53)50-23-25-56-26-24-50/h30-35,37,39H,11-29H2,1-10H3,(H,54,55)/t30-,31?,32-,33+,34+,35-,37+,39?,46+,47-,48-,49-/m1/s1
• InChIKey: YYKRMKBYWFTOOQ-YSGTWJAMSA-N
• XLogP: 9.76
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.15
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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 149455253) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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)C[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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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 YYKRMKBYWFTOOQ-YSGTWJAMSA-N. The full InChI is InChI=1S/C49H77NO7/c1-42(2,41(54)55)29-38(52)57-37-15-16-46(8)34(44(37,5)6)14-17-48(10)35(46)12-11-32-39-31(45(7)19-20-45)13-18-49(39,22-21-47(32,48)9)36(51)28-30-27-33(43(30,3)4)40(53)50-23-25-56-26-24-50/h30-35,37,39H,11-29H2,1-10H3,(H,54,55)/t30-,31?,32-,33+,34+,35-,37+,39?,46+,47-,48-,49-/m1/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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 792.15 g/mol, XLogP of 9.76, 9 rotatable bonds, 1 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-[2-[(1R,3R)-2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]acetyl]-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 149455253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).