methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate

C99H127N5O36 — CID 164960350

About methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate (PubChem CID 164960350) has the molecular formula C99H127N5O36 and a molecular weight of 1963.10 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate
• PubChem CID: 164960350
• Molecular Formula: C99H127N5O36
• Molecular Weight: 1963.10 g/mol
• Exact Mass: 1961.83
• IUPAC Name: methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate
• SMILES: C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCc3cc(COc4cc(NC(=O)OCc5ccc(O[C@@H]6O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]6OC(C)=O)c(C(=O)CCCOC)c5)c(C(=O)N5CC(=C)C[C@H]5CO)cc4OC)cc(OCCOCCOCCOCC(=O)OC)c3)cc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3C)c(C(=O)NCCCCC(=O)OC(C)(C)C)c2)C1
• InChI: InChI=1S/C99H127N5O36/c1-55-35-69(48-105)103(46-55)92(115)72-37-57(3)81(44-76(72)101-97(118)131-51-66-24-26-80(75(42-66)91(114)100-27-19-18-22-84(112)140-99(11,12)13)137-95-59(5)87(134-62(8)108)88(135-63(9)109)89(139-95)94(117)123-17)128-52-67-38-68(40-71(39-67)127-34-33-125-30-29-124-31-32-126-54-85(113)122-16)53-129-83-45-77(73(43-82(83)121-15)93(116)104-47-56(2)36-70(104)49-106)102-98(119)130-50-65-23-25-79(74(41-65)78(111)21-20-28-120-14)138-96-90(136-64(10)110)86(133-61(7)107)58(4)60(6)132-96/h23-26,37-45,58-60,69-70,86-90,95-96,105-106H,1-2,18-22,27-36,46-54H2,3-17H3,(H,100,114)(H,101,118)(H,102,119)/t58-,59?,60-,69+,70+,86+,87-,88+,89+,90-,95-,96+/m1/s1
• InChIKey: UHCDCFBEOPLWMP-LHSWJJIZSA-N
• XLogP: 10.04
• TPSA: 498.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 49
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.10
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate (CID 164960350) is methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate is C=C1C[C@@H](CO)N(C(=O)c2cc(C)c(OCc3cc(COc4cc(NC(=O)OCc5ccc(O[C@@H]6O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]6OC(C)=O)c(C(=O)CCCOC)c5)c(C(=O)N5CC(=C)C[C@H]5CO)cc4OC)cc(OCCOCCOCCOCC(=O)OC)c3)cc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3C)c(C(=O)NCCCCC(=O)OC(C)(C)C)c2)C1.

What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate?

The InChIKey is UHCDCFBEOPLWMP-LHSWJJIZSA-N. The full InChI is InChI=1S/C99H127N5O36/c1-55-35-69(48-105)103(46-55)92(115)72-37-57(3)81(44-76(72)101-97(118)131-51-66-24-26-80(75(42-66)91(114)100-27-19-18-22-84(112)140-99(11,12)13)137-95-59(5)87(134-62(8)108)88(135-63(9)109)89(139-95)94(117)123-17)128-52-67-38-68(40-71(39-67)127-34-33-125-30-29-124-31-32-126-54-85(113)122-16)53-129-83-45-77(73(43-82(83)121-15)93(116)104-47-56(2)36-70(104)49-106)102-98(119)130-50-65-23-25-79(74(41-65)78(111)21-20-28-120-14)138-96-90(136-64(10)110)86(133-61(7)107)58(4)60(6)132-96/h23-26,37-45,58-60,69-70,86-90,95-96,105-106H,1-2,18-22,27-36,46-54H2,3-17H3,(H,100,114)(H,101,118)(H,102,119)/t58-,59?,60-,69+,70+,86+,87-,88+,89+,90-,95-,96+/m1/s1.

What are the key properties of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate?

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate has a molecular weight of 1963.10 g/mol, XLogP of 10.04, 49 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate is sourced from PubChem (CID 164960350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).