methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C37H56O21 — CID 11193737

About methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 11193737) has the molecular formula C37H56O21 and a molecular weight of 836.83 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 11193737
• Molecular Formula: C37H56O21
• Molecular Weight: 836.83 g/mol
• Exact Mass: 836.33
• IUPAC Name: methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(OC)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](CC(OC)OC)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H56O21/c1-8-16-18(10-24(47-3)48-4)20(32(45)50-6)13-53-34(16)58-37-31(44)29(42)27(40)23(56-37)15-52-25(49-5)11-19-17(9-2)35(54-14-21(19)33(46)51-7)57-36-30(43)28(41)26(39)22(12-38)55-36/h8-9,13-14,16-19,22-31,34-44H,1-2,10-12,15H2,3-7H3/t16-,17-,18+,19+,22-,23-,25?,26-,27-,28+,29+,30-,31-,34+,35+,36+,37+/m1/s1
• InChIKey: MWTMPQVLKBGRSB-MIYGLCSFSA-N
• XLogP: -2.32
• TPSA: 286.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.83
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 11193737) is methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(OC)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](CC(OC)OC)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is MWTMPQVLKBGRSB-MIYGLCSFSA-N. The full InChI is InChI=1S/C37H56O21/c1-8-16-18(10-24(47-3)48-4)20(32(45)50-6)13-53-34(16)58-37-31(44)29(42)27(40)23(56-37)15-52-25(49-5)11-19-17(9-2)35(54-14-21(19)33(46)51-7)57-36-30(43)28(41)26(39)22(12-38)55-36/h8-9,13-14,16-19,22-31,34-44H,1-2,10-12,15H2,3-7H3/t16-,17-,18+,19+,22-,23-,25?,26-,27-,28+,29+,30-,31-,34+,35+,36+,37+/m1/s1.

What are the key properties of methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 836.83 g/mol, XLogP of -2.32, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 11193737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).