4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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

C47H71N3O7 — CID 123875516

About 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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)acetyl]-(pyridin-3-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 123875516) has the molecular formula C47H71N3O7 and a molecular weight of 790.10 g/mol. Its IUPAC name is 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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)acetyl]-(pyridin-3-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: 123875516
• Molecular Formula: C47H71N3O7
• Molecular Weight: 790.10 g/mol
• Exact Mass: 789.53
• IUPAC Name: 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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(Cc2cccnc2)C(=O)CN(C)C)CC1=O
• InChI: InChI=1S/C47H71N3O7/c1-29(2)39-32(51)23-47(35(52)27-50(37(53)28-49(10)11)26-30-13-12-22-48-25-30)21-20-45(8)31(40(39)47)14-15-34-44(7)18-17-36(57-38(54)24-42(3,4)41(55)56)43(5,6)33(44)16-19-46(34,45)9/h12-13,22,25,29,31,33-36,52H,14-21,23-24,26-28H2,1-11H3,(H,55,56)
• InChIKey: IXOPHPYGQMHKHB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 137.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.10
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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)acetyl]-(pyridin-3-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 123875516) is 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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)acetyl]-(pyridin-3-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)acetyl]-(pyridin-3-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(Cc2cccnc2)C(=O)CN(C)C)CC1=O.

What is the InChIKey of 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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 IXOPHPYGQMHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N3O7/c1-29(2)39-32(51)23-47(35(52)27-50(37(53)28-49(10)11)26-30-13-12-22-48-25-30)21-20-45(8)31(40(39)47)14-15-34-44(7)18-17-36(57-38(54)24-42(3,4)41(55)56)43(5,6)33(44)16-19-46(34,45)9/h12-13,22,25,29,31,33-36,52H,14-21,23-24,26-28H2,1-11H3,(H,55,56).

What are the key properties of 4-[[3a-[2-[[2-(dimethylamino)acetyl]-(pyridin-3-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)acetyl]-(pyridin-3-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 790.10 g/mol, XLogP of 7.73, 12 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)acetyl]-(pyridin-3-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 123875516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).