4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C47H73N3O6 — CID 144647779

About 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 144647779) has the molecular formula C47H73N3O6 and a molecular weight of 776.12 g/mol. Its IUPAC name is 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 144647779
• Molecular Formula: C47H73N3O6
• Molecular Weight: 776.12 g/mol
• Exact Mass: 775.55
• IUPAC Name: 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: COCCNCCN(CCC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC34C)C1=C(C(C)C)C(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C47H73N3O6/c1-31(2)40-35(51)28-47(21-25-50(26-23-48-24-27-55-9)30-32-12-10-11-22-49-32)20-15-34-33(41(40)47)13-14-37-45(34,7)18-16-36-44(5,6)38(17-19-46(36,37)8)56-39(52)29-43(3,4)42(53)54/h10-12,22,31,33-34,36-38,48H,13-21,23-30H2,1-9H3,(H,53,54)
• InChIKey: QNDUYCIUSVDQGR-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.12
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 144647779) is 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is COCCNCCN(CCC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC34C)C1=C(C(C)C)C(=O)C2)Cc1ccccn1.

What is the InChIKey of 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is QNDUYCIUSVDQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N3O6/c1-31(2)40-35(51)28-47(21-25-50(26-23-48-24-27-55-9)30-32-12-10-11-22-49-32)20-15-34-33(41(40)47)13-14-37-45(34,7)18-16-36-44(5,6)38(17-19-46(36,37)8)56-39(52)29-43(3,4)42(53)54/h10-12,22,31,33-34,36-38,48H,13-21,23-30H2,1-9H3,(H,53,54).

What are the key properties of 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 776.12 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[2-(2-methoxyethylamino)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 144647779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).