[5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate

C64H100O25 — CID 74336637

About [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate

[5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate (PubChem CID 74336637) has the molecular formula C64H100O25 and a molecular weight of 1269.48 g/mol. Its IUPAC name is [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
• PubChem CID: 74336637
• Molecular Formula: C64H100O25
• Molecular Weight: 1269.48 g/mol
• Exact Mass: 1268.66
• IUPAC Name: [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
• SMILES: CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(OC(C)C2OC2OC(C)C(OC3OC(C)C(O)C(OC(=O)C(C)C)C3OC(=O)C=Cc3ccccc3)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)C(C)CC)OC2C(O1)OC(C)C(O)C2O
• InChI: InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-53-49(73)61(88-54-47(71)44(68)35(7)77-62(54)81-40)79-37(9)50(53)86-64-57(85-59(75)33(5)12-2)55(89-60-48(72)46(70)43(67)34(6)76-60)51(38(10)80-64)87-63-56(83-42(66)31-30-39-25-21-19-22-26-39)52(45(69)36(8)78-63)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3
• InChIKey: SNEDYVMYDFOKJF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 339.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate?

The IUPAC name of [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate (CID 74336637) is [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate.

What is the SMILES notation for [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate?

The canonical SMILES for [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate is CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(OC(C)C2OC2OC(C)C(OC3OC(C)C(O)C(OC(=O)C(C)C)C3OC(=O)C=Cc3ccccc3)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)C(C)CC)OC2C(O1)OC(C)C(O)C2O.

What is the InChIKey of [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate?

The InChIKey is SNEDYVMYDFOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-53-49(73)61(88-54-47(71)44(68)35(7)77-62(54)81-40)79-37(9)50(53)86-64-57(85-59(75)33(5)12-2)55(89-60-48(72)46(70)43(67)34(6)76-60)51(38(10)80-64)87-63-56(83-42(66)31-30-39-25-21-19-22-26-39)52(45(69)36(8)78-63)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3.

What are the key properties of [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate?

[5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate has a molecular weight of 1269.48 g/mol, XLogP of 4.33, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 74336637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).