6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

C169H222Cl3F3N4O37SSi — CID 159420707

About 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (PubChem CID 159420707) has the molecular formula C169H222Cl3F3N4O37SSi and a molecular weight of 3125.13 g/mol. Its IUPAC name is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
• PubChem CID: 159420707
• Molecular Formula: C169H222Cl3F3N4O37SSi
• Molecular Weight: 3125.13 g/mol
• Exact Mass: 3121.41
• IUPAC Name: 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
• SMILES: CC1[C@@H](OCCCCC(=O)O)OC(COC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.CC1[C@@H](OCCCCC(=O)OCc2ccccc2)OC(COC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C(CCCCO)OCc1ccccc1.[H]/N=C(/O[C@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C54H69NO10.C32H40N2O5.C28H36O6.C21H30O6.C18H22Cl3NO4.C12H16O3.C4H9F3O3SSi/c1-38-39(2)50(37-63-52(59)41-18-10-8-11-19-41)65-53(40(38)3)62-33-17-16-23-46(56)22-14-6-7-15-24-51(58)55-35-47(57)34-45(55)36-64-54(42-20-12-9-13-21-42,43-25-29-48(60-4)30-26-43)44-27-31-49(61-5)32-28-44;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-20-21(2)25(19-33-27(30)24-14-8-5-9-15-24)34-28(22(20)3)31-17-11-10-16-26(29)32-18-23-12-6-4-7-13-23;1-14-15(2)18(13-26-20(24)17-9-5-4-6-10-17)27-21(16(14)3)25-12-8-7-11-19(22)23;1-10-11(2)14(9-24-15(23)13-7-5-4-6-8-13)25-16(12(10)3)26-17(22)18(19,20)21;13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;1-12(2,3)10-11(8,9)4(5,6)7/h8-13,18-21,25-32,38-40,45,47,50,53,57H,6-7,14-17,22-24,33-37H2,1-5H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-9,12-15,20-22,25,28H,10-11,16-19H2,1-3H3;4-6,9-10,14-16,18,21H,7-8,11-13H2,1-3H3,(H,22,23);4-8,10-12,14,16,22H,9H2,1-3H3;1-3,6-7,13H,4-5,8-10H2;1-3H3/b;;;;22-17+;;/t38-,39-,40?,45-,47+,50?,53-;27-,28+;20-,21-,22?,25?,28-;14-,15-,16?,18?,21-;10-,11-,12?,14?,16+;;/m00000../s1
• InChIKey: LPSOPVZNXBZZCC-APSRONQASA-N
• XLogP: 31.63
• TPSA: 535.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 69
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3125.13
LogP ≤ 5	31.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?

The IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (CID 159420707) is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is CC1[C@@H](OCCCCC(=O)O)OC(COC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.CC1[C@@H](OCCCCC(=O)OCc2ccccc2)OC(COC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C(CCCCO)OCc1ccccc1.[H]/N=C(/O[C@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.

What is the InChIKey of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?

The InChIKey is LPSOPVZNXBZZCC-APSRONQASA-N. The full InChI is InChI=1S/C54H69NO10.C32H40N2O5.C28H36O6.C21H30O6.C18H22Cl3NO4.C12H16O3.C4H9F3O3SSi/c1-38-39(2)50(37-63-52(59)41-18-10-8-11-19-41)65-53(40(38)3)62-33-17-16-23-46(56)22-14-6-7-15-24-51(58)55-35-47(57)34-45(55)36-64-54(42-20-12-9-13-21-42,43-25-29-48(60-4)30-26-43)44-27-31-49(61-5)32-28-44;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-20-21(2)25(19-33-27(30)24-14-8-5-9-15-24)34-28(22(20)3)31-17-11-10-16-26(29)32-18-23-12-6-4-7-13-23;1-14-15(2)18(13-26-20(24)17-9-5-4-6-10-17)27-21(16(14)3)25-12-8-7-11-19(22)23;1-10-11(2)14(9-24-15(23)13-7-5-4-6-8-13)25-16(12(10)3)26-17(22)18(19,20)21;13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;1-12(2,3)10-11(8,9)4(5,6)7/h8-13,18-21,25-32,38-40,45,47,50,53,57H,6-7,14-17,22-24,33-37H2,1-5H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-9,12-15,20-22,25,28H,10-11,16-19H2,1-3H3;4-6,9-10,14-16,18,21H,7-8,11-13H2,1-3H3,(H,22,23);4-8,10-12,14,16,22H,9H2,1-3H3;1-3,6-7,13H,4-5,8-10H2;1-3H3/b;;;;22-17+;;/t38-,39-,40?,45-,47+,50?,53-;27-,28+;20-,21-,22?,25?,28-;14-,15-,16?,18?,21-;10-,11-,12?,14?,16+;;/m00000../s1.

What are the key properties of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 3125.13 g/mol, XLogP of 31.63, 69 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 159420707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).