5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C47H66FN3O5 — CID 144983422

About 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 144983422) has the molecular formula C47H66FN3O5 and a molecular weight of 772.06 g/mol. Its IUPAC name is 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 144983422
• Molecular Formula: C47H66FN3O5
• Molecular Weight: 772.06 g/mol
• Exact Mass: 771.50
• IUPAC Name: 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)C3CCC4C5CCC[C@]5(C(=O)N5CCC[C@H]5c5ncc(-c6cccc(F)c6)[nH]5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C47H66FN3O5/c1-42(2,26-38(52)53)27-39(54)56-37-18-20-44(5)35(43(37,3)4)17-21-46(7)36(44)16-15-31-32-13-9-19-47(32,23-22-45(31,46)6)41(55)51-24-10-14-34(51)40-49-28-33(50-40)29-11-8-12-30(48)25-29/h8,11-12,25,28,31-32,34-37H,9-10,13-24,26-27H2,1-7H3,(H,49,50)(H,52,53)/t31?,32?,34-,35-,36?,37-,44-,45+,46+,47-/m0/s1
• InChIKey: RDNCSEDIAKSIDX-LAZKDZROSA-N
• XLogP: 10.54
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.06
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 144983422) is 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)C3CCC4C5CCC[C@]5(C(=O)N5CCC[C@H]5c5ncc(-c6cccc(F)c6)[nH]5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is RDNCSEDIAKSIDX-LAZKDZROSA-N. The full InChI is InChI=1S/C47H66FN3O5/c1-42(2,26-38(52)53)27-39(54)56-37-18-20-44(5)35(43(37,3)4)17-21-46(7)36(44)16-15-31-32-13-9-19-47(32,23-22-45(31,46)6)41(55)51-24-10-14-34(51)40-49-28-33(50-40)29-11-8-12-30(48)25-29/h8,11-12,25,28,31-32,34-37H,9-10,13-24,26-27H2,1-7H3,(H,49,50)(H,52,53)/t31?,32?,34-,35-,36?,37-,44-,45+,46+,47-/m0/s1.

What are the key properties of 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 772.06 g/mol, XLogP of 10.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aS,5aR,5bR,7aR,9S,11aR)-3a-[(2S)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 144983422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).