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

C48H64O27 — CID 163189639

About methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 163189639) has the molecular formula C48H64O27 and a molecular weight of 1073.01 g/mol. Its IUPAC name is methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 163189639
• Molecular Formula: C48H64O27
• Molecular Weight: 1073.01 g/mol
• Exact Mass: 1072.36
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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)Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)C[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]2O)cc1
• InChI: InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)18-67-44(22)74-47-38(59)35(56)33(54)28(15-49)70-47)13-31(52)69-21-9-7-20(8-10-21)11-12-66-46-40(61)37(58)41(30(17-51)72-46)73-32(53)14-25-23(6-2)45(68-19-27(25)43(63)65-4)75-48-39(60)36(57)34(55)29(16-50)71-48/h5-10,18-19,24-25,28-30,33-41,44-51,54-61H,11-17H2,1-4H3/b22-5+,23-6+/t24-,25-,28+,29+,30+,33+,34+,35-,36-,37+,38+,39+,40+,41+,44-,45-,46+,47-,48-/m0/s1
• InChIKey: AAEUKEAICZSAHT-SHCFBZTHSA-N
• XLogP: -4.13
• 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	-4.13
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 (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 163189639) is methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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)Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)C[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]2O)cc1.

What is the InChIKey of methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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 AAEUKEAICZSAHT-SHCFBZTHSA-N. The full InChI is InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)18-67-44(22)74-47-38(59)35(56)33(54)28(15-49)70-47)13-31(52)69-21-9-7-20(8-10-21)11-12-66-46-40(61)37(58)41(30(17-51)72-46)73-32(53)14-25-23(6-2)45(68-19-27(25)43(63)65-4)75-48-39(60)36(57)34(55)29(16-50)71-48/h5-10,18-19,24-25,28-30,33-41,44-51,54-61H,11-17H2,1-4H3/b22-5+,23-6+/t24-,25-,28+,29+,30+,33+,34+,35-,36-,37+,38+,39+,40+,41+,44-,45-,46+,47-,48-/m0/s1.

What are the key properties of methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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 1073.01 g/mol, XLogP of -4.13, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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 163189639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).