4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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

C46H68ClN3O7 — CID 123685727

About 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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)-[1-(5-chloro-2-pyridinyl)ethyl]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 123685727) has the molecular formula C46H68ClN3O7 and a molecular weight of 810.52 g/mol. Its IUPAC name is 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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)-[1-(5-chloro-2-pyridinyl)ethyl]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: 123685727
• Molecular Formula: C46H68ClN3O7
• Molecular Weight: 810.52 g/mol
• Exact Mass: 809.47
• IUPAC Name: 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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(C(=O)CN)C(C)c2ccc(Cl)cn2)CC1=O
• InChI: InChI=1S/C46H68ClN3O7/c1-26(2)38-31(51)21-46(34(52)25-50(36(53)23-48)27(3)30-13-11-28(47)24-49-30)20-19-44(9)29(39(38)46)12-14-33-43(8)17-16-35(57-37(54)22-41(4,5)40(55)56)42(6,7)32(43)15-18-45(33,44)10/h11,13,24,26-27,29,32-35,52H,12,14-23,25,48H2,1-10H3,(H,55,56)
• InChIKey: IKJDPZFIGINZHM-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 160.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.52
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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)-[1-(5-chloro-2-pyridinyl)ethyl]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 123685727) is 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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)-[1-(5-chloro-2-pyridinyl)ethyl]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)-[1-(5-chloro-2-pyridinyl)ethyl]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(C(=O)CN)C(C)c2ccc(Cl)cn2)CC1=O.

What is the InChIKey of 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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 IKJDPZFIGINZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68ClN3O7/c1-26(2)38-31(51)21-46(34(52)25-50(36(53)23-48)27(3)30-13-11-28(47)24-49-30)20-19-44(9)29(39(38)46)12-14-33-43(8)17-16-35(57-37(54)22-41(4,5)40(55)56)42(6,7)32(43)15-18-45(33,44)10/h11,13,24,26-27,29,32-35,52H,12,14-23,25,48H2,1-10H3,(H,55,56).

What are the key properties of 4-[[3a-[2-[(2-aminoacetyl)-[1-(5-chloro-2-pyridinyl)ethyl]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)-[1-(5-chloro-2-pyridinyl)ethyl]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 810.52 g/mol, XLogP of 8.34, 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)-[1-(5-chloro-2-pyridinyl)ethyl]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 123685727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).