methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

C42H54O22 — CID 10772084

About methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (PubChem CID 10772084) has the molecular formula C42H54O22 and a molecular weight of 910.87 g/mol. Its IUPAC name is methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
• PubChem CID: 10772084
• Molecular Formula: C42H54O22
• Molecular Weight: 910.87 g/mol
• Exact Mass: 910.31
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-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]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](CC(=O)OCCc3ccc(O)cc3)/C2=C\C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H54O22/c1-5-21-23(13-29(45)57-12-11-19-7-9-20(44)10-8-19)25(37(53)55-3)16-60-40(21)64-42-36(52)34(50)32(48)28(62-42)18-58-30(46)14-24-22(6-2)39(59-17-26(24)38(54)56-4)63-41-35(51)33(49)31(47)27(15-43)61-41/h5-10,16-17,23-24,27-28,31-36,39-44,47-52H,11-15,18H2,1-4H3/b21-5+,22-6+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
• InChIKey: FCUBYBRYZRLFGX-CLEQCBGDSA-N
• XLogP: -1.61
• TPSA: 322.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.87
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (CID 10772084) is methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-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]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](CC(=O)OCCc3ccc(O)cc3)/C2=C\C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The InChIKey is FCUBYBRYZRLFGX-CLEQCBGDSA-N. The full InChI is InChI=1S/C42H54O22/c1-5-21-23(13-29(45)57-12-11-19-7-9-20(44)10-8-19)25(37(53)55-3)16-60-40(21)64-42-36(52)34(50)32(48)28(62-42)18-58-30(46)14-24-22(6-2)39(59-17-26(24)38(54)56-4)63-41-35(51)33(49)31(47)27(15-43)61-41/h5-10,16-17,23-24,27-28,31-36,39-44,47-52H,11-15,18H2,1-4H3/b21-5+,22-6+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate has a molecular weight of 910.87 g/mol, XLogP of -1.61, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 10772084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).