4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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

C47H73N3O5 — CID 123266975

About 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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 123266975) has the molecular formula C47H73N3O5 and a molecular weight of 760.12 g/mol. Its IUPAC name is 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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: 123266975
• Molecular Formula: C47H73N3O5
• Molecular Weight: 760.12 g/mol
• Exact Mass: 759.56
• IUPAC Name: 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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(CCN(CCN(C)C)Cc2cccnc2)CC1=O
• InChI: InChI=1S/C47H73N3O5/c1-31(2)39-34(51)27-47(22-24-50(26-25-49(10)11)30-32-13-12-23-48-29-32)21-20-45(8)33(40(39)47)14-15-36-44(7)18-17-37(55-38(52)28-42(3,4)41(53)54)43(5,6)35(44)16-19-46(36,45)9/h12-13,23,29,31,33,35-37H,14-22,24-28,30H2,1-11H3,(H,53,54)
• InChIKey: ABUUJNTYSRLHJS-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.12
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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 123266975) is 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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(CCN(CCN(C)C)Cc2cccnc2)CC1=O.

What is the InChIKey of 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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 ABUUJNTYSRLHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N3O5/c1-31(2)39-34(51)27-47(22-24-50(26-25-49(10)11)30-32-13-12-23-48-29-32)21-20-45(8)33(40(39)47)14-15-36-44(7)18-17-37(55-38(52)28-42(3,4)41(53)54)43(5,6)35(44)16-19-46(36,45)9/h12-13,23,29,31,33,35-37H,14-22,24-28,30H2,1-11H3,(H,53,54).

What are the key properties of 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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 760.12 g/mol, XLogP of 9.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]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 123266975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).