methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C40H56O26 — CID 101458328

About methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 101458328) has the molecular formula C40H56O26 and a molecular weight of 952.86 g/mol. Its IUPAC name is methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 101458328
• Molecular Formula: C40H56O26
• Molecular Weight: 952.86 g/mol
• Exact Mass: 952.31
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OC(=O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C/C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H56O26/c1-5-14-16(18(34(54)56-3)11-59-36(14)65-39-32(52)28(48)25(45)20(9-41)61-39)7-23(43)58-13-22-27(47)30(50)31(51)38(63-22)64-24(44)8-17-15(6-2)37(60-12-19(17)35(55)57-4)66-40-33(53)29(49)26(46)21(10-42)62-40/h5-6,11-12,16-17,20-22,25-33,36-42,45-53H,7-10,13H2,1-4H3/b14-5+,15-6+/t16-,17-,20+,21+,22+,25+,26+,27+,28-,29-,30-,31+,32+,33+,36-,37-,38-,39-,40-/m0/s1
• InChIKey: PTNQSUUXMKZYRB-ISFXTOBESA-N
• XLogP: -5.76
• TPSA: 392.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.86
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 101458328) is methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

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

The canonical SMILES for methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OC(=O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C2=C/C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is PTNQSUUXMKZYRB-ISFXTOBESA-N. The full InChI is InChI=1S/C40H56O26/c1-5-14-16(18(34(54)56-3)11-59-36(14)65-39-32(52)28(48)25(45)20(9-41)61-39)7-23(43)58-13-22-27(47)30(50)31(51)38(63-22)64-24(44)8-17-15(6-2)37(60-12-19(17)35(55)57-4)66-40-33(53)29(49)26(46)21(10-42)62-40/h5-6,11-12,16-17,20-22,25-33,36-42,45-53H,7-10,13H2,1-4H3/b14-5+,15-6+/t16-,17-,20+,21+,22+,25+,26+,27+,28-,29-,30-,31+,32+,33+,36-,37-,38-,39-,40-/m0/s1.

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

methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 952.86 g/mol, XLogP of -5.76, 15 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6S)-6-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 101458328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).