4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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

C46H66N4O5 — CID 129126686

About 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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 129126686) has the molecular formula C46H66N4O5 and a molecular weight of 755.06 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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: 129126686
• Molecular Formula: C46H66N4O5
• Molecular Weight: 755.06 g/mol
• Exact Mass: 754.50
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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: C[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3nc(-c4ccccc4)n[nH]3)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)[C@@H]12
• InChI: InChI=1S/C46H66N4O5/c1-28-18-23-46(39(52)50-26-12-15-31(50)38-47-37(48-49-38)29-13-10-9-11-14-29)25-24-44(7)30(36(28)46)16-17-33-43(6)21-20-34(55-35(51)27-41(2,3)40(53)54)42(4,5)32(43)19-22-45(33,44)8/h9-11,13-14,28,30-34,36H,12,15-27H2,1-8H3,(H,53,54)(H,47,48,49)/t28-,30-,31+,32?,33?,34+,36-,43+,44-,45-,46+/m1/s1
• InChIKey: UPJNNLPLFSYENU-GVLZCOQASA-N
• XLogP: 9.65
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.06
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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 129126686) is 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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 C[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3nc(-c4ccccc4)n[nH]3)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)[C@@H]12.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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 UPJNNLPLFSYENU-GVLZCOQASA-N. The full InChI is InChI=1S/C46H66N4O5/c1-28-18-23-46(39(52)50-26-12-15-31(50)38-47-37(48-49-38)29-13-10-9-11-14-29)25-24-44(7)30(36(28)46)16-17-33-43(6)21-20-34(55-35(51)27-41(2,3)40(53)54)42(4,5)32(43)19-22-45(33,44)8/h9-11,13-14,28,30-34,36H,12,15-27H2,1-8H3,(H,53,54)(H,47,48,49)/t28-,30-,31+,32?,33?,34+,36-,43+,44-,45-,46+/m1/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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 755.06 g/mol, XLogP of 9.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-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 129126686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).