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

C47H73N3O6 — CID 123935047

About 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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 123935047) has the molecular formula C47H73N3O6 and a molecular weight of 776.12 g/mol. Its IUPAC name is 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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: 123935047
• Molecular Formula: C47H73N3O6
• Molecular Weight: 776.12 g/mol
• Exact Mass: 775.55
• IUPAC Name: 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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(CCN(C)C)Cc2ccncc2)CC1=O
• InChI: InChI=1S/C47H73N3O6/c1-30(2)39-33(51)26-47(36(52)29-50(25-24-49(10)11)28-31-16-22-48-23-17-31)21-20-45(8)32(40(39)47)12-13-35-44(7)18-15-37(56-38(53)27-42(3,4)41(54)55)43(5,6)34(44)14-19-46(35,45)9/h16-17,22-23,30,32,34-37,52H,12-15,18-21,24-29H2,1-11H3,(H,54,55)
• InChIKey: FUDYJNKWGKBWPS-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.12
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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 123935047) is 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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(CCN(C)C)Cc2ccncc2)CC1=O.

What is the InChIKey of 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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 FUDYJNKWGKBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N3O6/c1-30(2)39-33(51)26-47(36(52)29-50(25-24-49(10)11)28-31-16-22-48-23-17-31)21-20-45(8)32(40(39)47)12-13-35-44(7)18-15-37(56-38(53)27-42(3,4)41(54)55)43(5,6)34(44)14-19-46(35,45)9/h16-17,22-23,30,32,34-37,52H,12-15,18-21,24-29H2,1-11H3,(H,54,55).

What are the key properties of 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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 776.12 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-4-ylmethyl)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 123935047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).