4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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

C50H74N2O8 — CID 123763493

About 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 123763493) has the molecular formula C50H74N2O8 and a molecular weight of 831.15 g/mol. Its IUPAC name is 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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: 123763493
• Molecular Formula: C50H74N2O8
• Molecular Weight: 831.15 g/mol
• Exact Mass: 830.54
• IUPAC Name: 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CC(=O)N2CCOCC2)Cc2ccccc2)CC1=O
• InChI: InChI=1S/C50H74N2O8/c1-32(2)42-35(53)27-50(38(54)30-51(29-33-13-11-10-12-14-33)31-40(55)52-23-25-59-26-24-52)22-21-48(8)34(43(42)50)15-16-37-47(7)19-18-39(60-41(56)28-45(3,4)44(57)58)46(5,6)36(47)17-20-49(37,48)9/h10-14,32,34,36-39,54H,15-31H2,1-9H3,(H,57,58)
• InChIKey: MYDCOGJVJXOHAK-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.15
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 123763493) is 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CC(=O)N2CCOCC2)Cc2ccccc2)CC1=O.

What is the InChIKey of 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 MYDCOGJVJXOHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N2O8/c1-32(2)42-35(53)27-50(38(54)30-51(29-33-13-11-10-12-14-33)31-40(55)52-23-25-59-26-24-52)22-21-48(8)34(43(42)50)15-16-37-47(7)19-18-39(60-41(56)28-45(3,4)44(57)58)46(5,6)36(47)17-20-49(37,48)9/h10-14,32,34,36-39,54H,15-31H2,1-9H3,(H,57,58).

What are the key properties of 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 831.15 g/mol, XLogP of 8.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 123763493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).