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

C48H64O27 — CID 154831811

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

methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 154831811) has the molecular formula C48H64O27 and a molecular weight of 1073.01 g/mol. Its IUPAC name is methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 154831811
• Molecular Formula: C48H64O27
• Molecular Weight: 1073.01 g/mol
• Exact Mass: 1072.36
• IUPAC Name: methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-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)Oc1ccc(CCO[C@H]2O[C@@H](CCC(=O)O[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)/C3=C/C)[C@H](O)[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C48H64O27/c1-5-22-24(25(42(62)64-3)18-67-44(22)74-47-39(60)36(57)33(54)28(16-49)71-47)15-31(52)69-21-9-7-20(8-10-21)13-14-66-46-38(59)35(56)32(53)27(70-46)11-12-30(51)73-41-23(6-2)45(68-19-26(41)43(63)65-4)75-48-40(61)37(58)34(55)29(17-50)72-48/h5-10,18-19,24,27-29,32-41,44-50,53-61H,11-17H2,1-4H3/b22-5+,23-6+/t24-,27+,28+,29+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,44-,45-,46+,47-,48-/m1/s1
• InChIKey: FPWVKNAWIXOLMG-SYXLXPHASA-N
• XLogP: -3.99
• TPSA: 401.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.01
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 154831811) is methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

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

The canonical SMILES for methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-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)Oc1ccc(CCO[C@H]2O[C@@H](CCC(=O)O[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)/C3=C/C)[C@H](O)[C@@H](O)[C@@H]2O)cc1.

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

The InChIKey is FPWVKNAWIXOLMG-SYXLXPHASA-N. The full InChI is InChI=1S/C48H64O27/c1-5-22-24(25(42(62)64-3)18-67-44(22)74-47-39(60)36(57)33(54)28(16-49)71-47)15-31(52)69-21-9-7-20(8-10-21)13-14-66-46-38(59)35(56)32(53)27(70-46)11-12-30(51)73-41-23(6-2)45(68-19-26(41)43(63)65-4)75-48-40(61)37(58)34(55)29(17-50)72-48/h5-10,18-19,24,27-29,32-41,44-50,53-61H,11-17H2,1-4H3/b22-5+,23-6+/t24-,27+,28+,29+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,44-,45-,46+,47-,48-/m1/s1.

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

methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 1073.01 g/mol, XLogP of -3.99, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5E,6R)-5-ethylidene-4-[2-[4-[2-[(2S,3S,4R,5R,6S)-6-[3-[[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]oxy]-3-oxopropyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 154831811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).