4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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

C49H69N5O5 — CID 138456400

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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 138456400) has the molecular formula C49H69N5O5 and a molecular weight of 808.12 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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: 138456400
• Molecular Formula: C49H69N5O5
• Molecular Weight: 808.12 g/mol
• Exact Mass: 807.53
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(Cc2nnc(-c3ccc(C#N)cc3)n2CCN(C)C)CC1=O
• InChI: InChI=1S/C49H69N5O5/c1-30(2)40-34(55)26-49(27-38-51-52-42(54(38)25-24-53(10)11)32-14-12-31(29-50)13-15-32)23-22-47(8)33(41(40)49)16-17-36-46(7)20-19-37(59-39(56)28-44(3,4)43(57)58)45(5,6)35(46)18-21-48(36,47)9/h12-15,30,33,35-37H,16-28H2,1-11H3,(H,57,58)/t33-,35+,36?,37+,46+,47-,48-,49+/m1/s1
• InChIKey: RJKZZTJYEZXUKS-AZULNOODSA-N
• XLogP: 9.31
• TPSA: 138.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.12
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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 138456400) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(Cc2nnc(-c3ccc(C#N)cc3)n2CCN(C)C)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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 RJKZZTJYEZXUKS-AZULNOODSA-N. The full InChI is InChI=1S/C49H69N5O5/c1-30(2)40-34(55)26-49(27-38-51-52-42(54(38)25-24-53(10)11)32-14-12-31(29-50)13-15-32)23-22-47(8)33(41(40)49)16-17-36-46(7)20-19-37(59-39(56)28-44(3,4)43(57)58)45(5,6)35(46)18-21-48(36,47)9/h12-15,30,33,35-37H,16-28H2,1-11H3,(H,57,58)/t33-,35+,36?,37+,46+,47-,48-,49+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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 808.12 g/mol, XLogP of 9.31, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-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 138456400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).