4-[[3a-[2-[(2-aminoacetyl)-(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

C45H67N3O7 — CID 123468214

About 4-[[3a-[2-[(2-aminoacetyl)-(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-aminoacetyl)-(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 123468214) has the molecular formula C45H67N3O7 and a molecular weight of 762.04 g/mol. Its IUPAC name is 4-[[3a-[2-[(2-aminoacetyl)-(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-aminoacetyl)-(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: 123468214
• Molecular Formula: C45H67N3O7
• Molecular Weight: 762.04 g/mol
• Exact Mass: 761.50
• IUPAC Name: 4-[[3a-[2-[(2-aminoacetyl)-(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(Cc2ccncc2)C(=O)CN)CC1=O
• InChI: InChI=1S/C45H67N3O7/c1-27(2)37-30(49)22-45(33(50)26-48(35(51)24-46)25-28-14-20-47-21-15-28)19-18-43(8)29(38(37)45)10-11-32-42(7)16-13-34(55-36(52)23-40(3,4)39(53)54)41(5,6)31(42)12-17-44(32,43)9/h14-15,20-21,27,29,31-34,50H,10-13,16-19,22-26,46H2,1-9H3,(H,53,54)
• InChIKey: HKKFZBDTMACXBQ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 160.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.04
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[(2-aminoacetyl)-(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-aminoacetyl)-(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 123468214) is 4-[[3a-[2-[(2-aminoacetyl)-(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-aminoacetyl)-(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-aminoacetyl)-(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(Cc2ccncc2)C(=O)CN)CC1=O.

What is the InChIKey of 4-[[3a-[2-[(2-aminoacetyl)-(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 HKKFZBDTMACXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N3O7/c1-27(2)37-30(49)22-45(33(50)26-48(35(51)24-46)25-28-14-20-47-21-15-28)19-18-43(8)29(38(37)45)10-11-32-42(7)16-13-34(55-36(52)23-40(3,4)39(53)54)41(5,6)31(42)12-17-44(32,43)9/h14-15,20-21,27,29,31-34,50H,10-13,16-19,22-26,46H2,1-9H3,(H,53,54).

What are the key properties of 4-[[3a-[2-[(2-aminoacetyl)-(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-aminoacetyl)-(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 762.04 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[(2-aminoacetyl)-(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 123468214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).