methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate

C100H130N4O33Si — CID 165057689

About methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate (PubChem CID 165057689) has the molecular formula C100H130N4O33Si and a molecular weight of 1944.22 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate
• PubChem CID: 165057689
• Molecular Formula: C100H130N4O33Si
• Molecular Weight: 1944.22 g/mol
• Exact Mass: 1942.84
• IUPAC Name: methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate
• SMILES: C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCc3cc(COc4cc(NC(=O)OCc5ccc(O[C@H]6O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6C)c(C(=O)CCCOCC(=O)OC(C)(C)C)c5)c(C(=O)N5CC(=C)C[C@H]5CO[Si](C)(C)C(C)(C)C)cc4C)cc(OCC(=O)OC)c3)cc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)CCCOC)c2)C1
• InChI: InChI=1S/C100H130N4O33Si/c1-24-69-35-55(2)46-103(69)93(114)73-43-83(119-19)84(45-77(73)102-98(117)127-49-66-30-32-81(75(42-66)78(109)27-25-33-118-18)135-96-91(133-64(11)108)87(130-61(8)105)58(5)60(7)129-96)125-51-68-38-67(39-71(40-68)123-54-85(111)120-20)50-124-82-44-76(72(37-57(82)4)92(113)104-47-56(3)36-70(104)52-128-138(22,23)100(15,16)17)101-97(116)126-48-65-29-31-80(74(41-65)79(110)28-26-34-122-53-86(112)137-99(12,13)14)134-95-59(6)88(131-62(9)106)89(132-63(10)107)90(136-95)94(115)121-21/h29-32,37-45,58-60,69-70,87-91,95-96H,2-3,24-28,33-36,46-54H2,1,4-23H3,(H,101,116)(H,102,117)/t58-,59-,60-,69-,70+,87+,88-,89+,90+,91-,95+,96+/m1/s1
• InChIKey: PDDNQGBOKSHROB-HAXQMFQMSA-N
• XLogP: 14.51
• TPSA: 437.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 43
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.22
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate (CID 165057689) is methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate is C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCc3cc(COc4cc(NC(=O)OCc5ccc(O[C@H]6O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6C)c(C(=O)CCCOCC(=O)OC(C)(C)C)c5)c(C(=O)N5CC(=C)C[C@H]5CO[Si](C)(C)C(C)(C)C)cc4C)cc(OCC(=O)OC)c3)cc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(C(=O)CCCOC)c2)C1.

What is the InChIKey of methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate?

The InChIKey is PDDNQGBOKSHROB-HAXQMFQMSA-N. The full InChI is InChI=1S/C100H130N4O33Si/c1-24-69-35-55(2)46-103(69)93(114)73-43-83(119-19)84(45-77(73)102-98(117)127-49-66-30-32-81(75(42-66)78(109)27-25-33-118-18)135-96-91(133-64(11)108)87(130-61(8)105)58(5)60(7)129-96)125-51-68-38-67(39-71(40-68)123-54-85(111)120-20)50-124-82-44-76(72(37-57(82)4)92(113)104-47-56(3)36-70(104)52-128-138(22,23)100(15,16)17)101-97(116)126-48-65-29-31-80(74(41-65)79(110)28-26-34-122-53-86(112)137-99(12,13)14)134-95-59(6)88(131-62(9)106)89(132-63(10)107)90(136-95)94(115)121-21/h29-32,37-45,58-60,69-70,87-91,95-96H,2-3,24-28,33-36,46-54H2,1,4-23H3,(H,101,116)(H,102,117)/t58-,59-,60-,69-,70+,87+,88-,89+,90+,91-,95+,96+/m1/s1.

What are the key properties of methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate?

methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate has a molecular weight of 1944.22 g/mol, XLogP of 14.51, 43 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate is sourced from PubChem (CID 165057689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).