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

C46H65N3O5 — CID 129081979

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

5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 129081979) has the molecular formula C46H65N3O5 and a molecular weight of 740.04 g/mol. Its IUPAC name is 5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 129081979
• Molecular Formula: C46H65N3O5
• Molecular Weight: 740.04 g/mol
• Exact Mass: 739.49
• IUPAC Name: 5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC1C2CC[C@]3(C)C(CC[C@@H]4C5CCC[C@]5(C(=O)N5CCC[C@H]5c5ncc(-c6ccccc6)[nH]5)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CC(C)(C)CC(=O)O
• InChI: InChI=1S/C46H65N3O5/c1-29-31-18-22-45(6)37(43(31,4)21-19-36(29)54-39(52)27-42(2,3)26-38(50)51)17-16-32-33-14-10-20-46(33,24-23-44(32,45)5)41(53)49-25-11-15-35(49)40-47-28-34(48-40)30-12-8-7-9-13-30/h7-9,12-13,28-29,31-33,35-37H,10-11,14-27H2,1-6H3,(H,47,48)(H,50,51)/t29?,31?,32-,33?,35+,36+,37?,43+,44-,45-,46+/m1/s1
• InChIKey: HUNYOXPPUNGTIM-NBACAEKPSA-N
• XLogP: 10.01
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.04
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 129081979) is 5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CC1C2CC[C@]3(C)C(CC[C@@H]4C5CCC[C@]5(C(=O)N5CCC[C@H]5c5ncc(-c6ccccc6)[nH]5)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CC(C)(C)CC(=O)O.

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

The InChIKey is HUNYOXPPUNGTIM-NBACAEKPSA-N. The full InChI is InChI=1S/C46H65N3O5/c1-29-31-18-22-45(6)37(43(31,4)21-19-36(29)54-39(52)27-42(2,3)26-38(50)51)17-16-32-33-14-10-20-46(33,24-23-44(32,45)5)41(53)49-25-11-15-35(49)40-47-28-34(48-40)30-12-8-7-9-13-30/h7-9,12-13,28-29,31-33,35-37H,10-11,14-27H2,1-6H3,(H,47,48)(H,50,51)/t29?,31?,32-,33?,35+,36+,37?,43+,44-,45-,46+/m1/s1.

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

5-[[(3aS,5aR,5bR,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 740.04 g/mol, XLogP of 10.01, 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,9S,11aS,13aR)-5a,5b,8,11a-tetramethyl-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 129081979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).