4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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

C45H74N2O6 — CID 123464598

About 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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 123464598) has the molecular formula C45H74N2O6 and a molecular weight of 739.09 g/mol. Its IUPAC name is 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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: 123464598
• Molecular Formula: C45H74N2O6
• Molecular Weight: 739.09 g/mol
• Exact Mass: 738.55
• IUPAC Name: 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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)CNCCCN2CCCCC2)CC1=O
• InChI: InChI=1S/C45H74N2O6/c1-29(2)37-31(48)26-45(34(49)28-46-22-13-25-47-23-11-10-12-24-47)21-20-43(8)30(38(37)45)14-15-33-42(7)18-17-35(53-36(50)27-40(3,4)39(51)52)41(5,6)32(42)16-19-44(33,43)9/h29-30,32-35,46,49H,10-28H2,1-9H3,(H,51,52)
• InChIKey: FBWFSHDWDJMJGV-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.09
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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 123464598) is 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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)CNCCCN2CCCCC2)CC1=O.

What is the InChIKey of 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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 FBWFSHDWDJMJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N2O6/c1-29(2)37-31(48)26-45(34(49)28-46-22-13-25-47-23-11-10-12-24-47)21-20-43(8)30(38(37)45)14-15-33-42(7)18-17-35(53-36(50)27-40(3,4)39(51)52)41(5,6)32(42)16-19-44(33,43)9/h29-30,32-35,46,49H,10-28H2,1-9H3,(H,51,52).

What are the key properties of 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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 739.09 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[1-hydroxy-2-(3-piperidin-1-ylpropylamino)ethyl]-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 123464598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).