methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

C31H42O17 — CID 46881060

About methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (PubChem CID 46881060) has the molecular formula C31H42O17 and a molecular weight of 686.66 g/mol. Its IUPAC name is methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
• PubChem CID: 46881060
• Molecular Formula: C31H42O17
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.24
• IUPAC Name: methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
• SMILES: C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)Oc1ccc(CCO)cc1
• InChI: InChI=1S/C31H42O17/c1-3-16-17(10-21(35)44-15-6-4-14(5-7-15)8-9-32)18(28(41)42-2)13-43-29(16)48-31-26(40)27(23(37)20(12-34)46-31)47-30-25(39)24(38)22(36)19(11-33)45-30/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25+,26+,27-,29-,30-,31-/m0/s1
• InChIKey: CUXXJIBDJZAJME-ISTBFYRGSA-N
• XLogP: -2.87
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (CID 46881060) is methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)Oc1ccc(CCO)cc1.

What is the InChIKey of methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The InChIKey is CUXXJIBDJZAJME-ISTBFYRGSA-N. The full InChI is InChI=1S/C31H42O17/c1-3-16-17(10-21(35)44-15-6-4-14(5-7-15)8-9-32)18(28(41)42-2)13-43-29(16)48-31-26(40)27(23(37)20(12-34)46-31)47-30-25(39)24(38)22(36)19(11-33)45-30/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25+,26+,27-,29-,30-,31-/m0/s1.

What are the key properties of methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate has a molecular weight of 686.66 g/mol, XLogP of -2.87, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 46881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).