cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C56H82FN3O7 — CID 129126689

About cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129126689) has the molecular formula C56H82FN3O7 and a molecular weight of 928.28 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 129126689
• Molecular Formula: C56H82FN3O7
• Molecular Weight: 928.28 g/mol
• Exact Mass: 927.61
• IUPAC Name: cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: COCCO[C@@H]1C[C@@H](c2ncc(-c3cccc(F)c3)[nH]2)N(C(=O)CCC[C@H]([C@H]2CCC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@]23C)C2(C)CC2)C1
• InChI: InChI=1S/C56H82FN3O7/c1-51(2)40(49(62)63)31-41(51)50(64)67-46-21-23-54(6)44(52(46,3)4)20-24-56(8)45(54)19-18-39-37(15-12-22-55(39,56)7)38(53(5)25-26-53)16-11-17-47(61)60-33-36(66-28-27-65-9)30-43(60)48-58-32-42(59-48)34-13-10-14-35(57)29-34/h10,13-14,29,32,36-41,43-46H,11-12,15-28,30-31,33H2,1-9H3,(H,58,59)(H,62,63)/t36-,37-,38-,39-,40+,41-,43+,44+,45-,46+,54+,55-,56-/m1/s1
• InChIKey: AOVHIXKJHSJYLC-GTPAFWRBSA-N
• XLogP: 11.84
• TPSA: 131.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.28
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129126689) is cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is COCCO[C@@H]1C[C@@H](c2ncc(-c3cccc(F)c3)[nH]2)N(C(=O)CCC[C@H]([C@H]2CCC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@]23C)C2(C)CC2)C1.

What is the InChIKey of cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is AOVHIXKJHSJYLC-GTPAFWRBSA-N. The full InChI is InChI=1S/C56H82FN3O7/c1-51(2)40(49(62)63)31-41(51)50(64)67-46-21-23-54(6)44(52(46,3)4)20-24-56(8)45(54)19-18-39-37(15-12-22-55(39,56)7)38(53(5)25-26-53)16-11-17-47(61)60-33-36(66-28-27-65-9)30-43(60)48-58-32-42(59-48)34-13-10-14-35(57)29-34/h10,13-14,29,32,36-41,43-46H,11-12,15-28,30-31,33H2,1-9H3,(H,58,59)(H,62,63)/t36-,37-,38-,39-,40+,41-,43+,44+,45-,46+,54+,55-,56-/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 928.28 g/mol, XLogP of 11.84, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(2S,4aR,4bR,6aR,7R,10aR,10bR,12aR)-7-[(1R)-5-[(2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-1-(1-methylcyclopropyl)-5-oxopentyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129126689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).