trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid

C53H77N3O6 — CID 129081986

About trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid

trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid (PubChem CID 129081986) has the molecular formula C53H77N3O6 and a molecular weight of 852.21 g/mol. Its IUPAC name is trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid
• PubChem CID: 129081986
• Molecular Formula: C53H77N3O6
• Molecular Weight: 852.21 g/mol
• Exact Mass: 851.58
• IUPAC Name: trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid
• SMILES: COc1ccc(-c2cnc(C3CCCN3C(=O)[C@]34CC[C@@H](C(C)C)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C(C)(C)C7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[nH]2)cc1
• InChI: InChI=1S/C53H77N3O6/c1-31(2)35-19-24-53(47(60)56-27-11-12-39(56)44-54-30-38(55-44)32-13-15-34(61-10)16-14-32)26-25-51(8)36(43(35)53)17-18-41-50(7)22-21-42(49(5,6)40(50)20-23-52(41,51)9)62-46(59)33-28-37(45(57)58)48(3,4)29-33/h13-16,30-31,33,35-37,39-43H,11-12,17-29H2,1-10H3,(H,54,55)(H,57,58)/t33-,35-,36+,37-,39?,40-,41+,42-,43+,50-,51+,52+,53-/m0/s1
• InChIKey: AVHJMNKYZVSJNL-GFQMAMIBSA-N
• XLogP: 11.54
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.21
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid (CID 129081986) is trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid is COc1ccc(-c2cnc(C3CCCN3C(=O)[C@]34CC[C@@H](C(C)C)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C(C)(C)C7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[nH]2)cc1.

What is the InChIKey of trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid?

The InChIKey is AVHJMNKYZVSJNL-GFQMAMIBSA-N. The full InChI is InChI=1S/C53H77N3O6/c1-31(2)35-19-24-53(47(60)56-27-11-12-39(56)44-54-30-38(55-44)32-13-15-34(61-10)16-14-32)26-25-51(8)36(43(35)53)17-18-41-50(7)22-21-42(49(5,6)40(50)20-23-52(41,51)9)62-46(59)33-28-37(45(57)58)48(3,4)29-33/h13-16,30-31,33,35-37,39-43H,11-12,17-29H2,1-10H3,(H,54,55)(H,57,58)/t33-,35-,36+,37-,39?,40-,41+,42-,43+,50-,51+,52+,53-/m0/s1.

What are the key properties of trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid?

trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 852.21 g/mol, XLogP of 11.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,4S)-4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]-2,2-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 129081986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).