4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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

C41H67NO6 — CID 126757945

About 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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 126757945) has the molecular formula C41H67NO6 and a molecular weight of 669.99 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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: 126757945
• Molecular Formula: C41H67NO6
• Molecular Weight: 669.99 g/mol
• Exact Mass: 669.50
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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)C1CC[C@]2(CC(=O)N3CCOCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C41H67NO6/c1-26(2)27-12-17-41(24-32(43)42-20-22-47-23-21-42)19-18-39(8)28(34(27)41)10-11-30-38(7)15-14-31(48-33(44)25-36(3,4)35(45)46)37(5,6)29(38)13-16-40(30,39)9/h26-31,34H,10-25H2,1-9H3,(H,45,46)/t27?,28-,29?,30?,31+,34?,38+,39-,40-,41-/m1/s1
• InChIKey: DVUSZYGPVZWMCZ-DGFWDOMFSA-N
• XLogP: 8.39
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.99
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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 126757945) is 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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)C1CC[C@]2(CC(=O)N3CCOCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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 DVUSZYGPVZWMCZ-DGFWDOMFSA-N. The full InChI is InChI=1S/C41H67NO6/c1-26(2)27-12-17-41(24-32(43)42-20-22-47-23-21-42)19-18-39(8)28(34(27)41)10-11-30-38(7)15-14-31(48-33(44)25-36(3,4)35(45)46)37(5,6)29(38)13-16-40(30,39)9/h26-31,34H,10-25H2,1-9H3,(H,45,46)/t27?,28-,29?,30?,31+,34?,38+,39-,40-,41-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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 669.99 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholin-4-yl-2-oxoethyl)-1-propan-2-yl-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 126757945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).