4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H70N2O5 — CID 126757960

About 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 126757960) has the molecular formula C43H70N2O5 and a molecular weight of 695.04 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 126757960
• Molecular Formula: C43H70N2O5
• Molecular Weight: 695.04 g/mol
• Exact Mass: 694.53
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1CC[C@]2(CC(=O)N3CC4CC3CN4C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C43H70N2O5/c1-26(2)29-13-18-43(22-34(46)45-25-27-21-28(45)24-44(27)10)20-19-41(8)30(36(29)43)11-12-32-40(7)16-15-33(50-35(47)23-38(3,4)37(48)49)39(5,6)31(40)14-17-42(32,41)9/h26-33,36H,11-25H2,1-10H3,(H,48,49)/t27?,28?,29?,30-,31?,32?,33+,36?,40+,41-,42-,43-/m1/s1
• InChIKey: CPOBYVNXINYZJQ-JGYQZULJSA-N
• XLogP: 8.44
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.04
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 126757960) is 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1CC[C@]2(CC(=O)N3CC4CC3CN4C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is CPOBYVNXINYZJQ-JGYQZULJSA-N. The full InChI is InChI=1S/C43H70N2O5/c1-26(2)29-13-18-43(22-34(46)45-25-27-21-28(45)24-44(27)10)20-19-41(8)30(36(29)43)11-12-32-40(7)16-15-33(50-35(47)23-38(3,4)37(48)49)39(5,6)31(40)14-17-42(32,41)9/h26-33,36H,11-25H2,1-10H3,(H,48,49)/t27?,28?,29?,30-,31?,32?,33+,36?,40+,41-,42-,43-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 695.04 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 126757960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).