methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C38H70O21 — CID 162934302

About methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 162934302) has the molecular formula C38H70O21 and a molecular weight of 862.96 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 162934302
• Molecular Formula: C38H70O21
• Molecular Weight: 862.96 g/mol
• Exact Mass: 862.44
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](O[C@@H]3O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC
• InChI: InChI=1S/C38H70O21/c1-19(43-5)23(24(45-7)20(44-6)16-40-2)56-36-33(51-13)28(48-10)26(22(55-36)18-42-4)57-38-34(52-14)29(49-11)30(31(59-38)35(39)53-15)58-37-32(50-12)27(47-9)25(46-8)21(54-37)17-41-3/h19-34,36-38H,16-18H2,1-15H3/t19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,36-,37-,38-/m0/s1
• InChIKey: VLPOZJSSQDVWLK-OTRPWYCQSA-N
• XLogP: -0.40
• TPSA: 201.67 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.96
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 162934302) is methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](O[C@@H]3O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is VLPOZJSSQDVWLK-OTRPWYCQSA-N. The full InChI is InChI=1S/C38H70O21/c1-19(43-5)23(24(45-7)20(44-6)16-40-2)56-36-33(51-13)28(48-10)26(22(55-36)18-42-4)57-38-34(52-14)29(49-11)30(31(59-38)35(39)53-15)58-37-32(50-12)27(47-9)25(46-8)21(54-37)17-41-3/h19-34,36-38H,16-18H2,1-15H3/t19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,36-,37-,38-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 862.96 g/mol, XLogP of -0.40, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 162934302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).