methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C43H60O22 — CID 171319877

About methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 171319877) has the molecular formula C43H60O22 and a molecular weight of 928.93 g/mol. Its IUPAC name is methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 171319877
• Molecular Formula: C43H60O22
• Molecular Weight: 928.93 g/mol
• Exact Mass: 928.36
• IUPAC Name: methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: CC=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCC(C)C1CC2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC)C3CC(=O)OCC1C2C
• InChI: InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/t17?,18?,21?,22?,23?,24?,27?,28-,29-,32-,33-,34+,35+,36-,37-,40?,41?,42+,43+/m1/s1
• InChIKey: GZBCQRQJJVIXDD-JTKGWHSSSA-N
• XLogP: -1.90
• TPSA: 322.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.93
LogP ≤ 5	-1.90
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 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 171319877) is methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is CC=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCC(C)C1CC2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC)C3CC(=O)OCC1C2C.

What is the InChIKey of methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 GZBCQRQJJVIXDD-JTKGWHSSSA-N. The full InChI is InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/t17?,18?,21?,22?,23?,24?,27?,28-,29-,32-,33-,34+,35+,36-,37-,40?,41?,42+,43+/m1/s1.

What are the key properties of methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 928.93 g/mol, XLogP of -1.90, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-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 171319877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).