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

C41H65NO6 — CID 118037257

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 118037257) has the molecular formula C41H65NO6 and a molecular weight of 667.97 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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: 118037257
• Molecular Formula: C41H65NO6
• Molecular Weight: 667.97 g/mol
• Exact Mass: 667.48
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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)C3CC[C@@H]4[C@H]5[C@H](C6(C)CC6)CC[C@]5(C(=O)N5CCOCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)C(=O)O
• InChI: InChI=1S/C41H65NO6/c1-35(2,34(45)46)25-31(43)48-30-13-14-38(6)28(36(30,3)4)12-15-40(8)29(38)10-9-27-32-26(37(5)17-18-37)11-16-41(32,20-19-39(27,40)7)33(44)42-21-23-47-24-22-42/h26-30,32H,9-25H2,1-8H3,(H,45,46)/t26-,27-,28+,29?,30+,32-,38+,39-,40-,41+/m1/s1
• InChIKey: SRSPNISUFZNWPL-GPFVFGOXSA-N
• XLogP: 8.14
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.97
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 118037257) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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)C3CC[C@@H]4[C@H]5[C@H](C6(C)CC6)CC[C@]5(C(=O)N5CCOCC5)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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 SRSPNISUFZNWPL-GPFVFGOXSA-N. The full InChI is InChI=1S/C41H65NO6/c1-35(2,34(45)46)25-31(43)48-30-13-14-38(6)28(36(30,3)4)12-15-40(8)29(38)10-9-27-32-26(37(5)17-18-37)11-16-41(32,20-19-39(27,40)7)33(44)42-21-23-47-24-22-42/h26-30,32H,9-25H2,1-8H3,(H,45,46)/t26-,27-,28+,29?,30+,32-,38+,39-,40-,41+/m1/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 667.97 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-(morpholine-4-carbonyl)-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 118037257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).