[5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate

C69H110O25 — CID 74399645

About [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate

[5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate (PubChem CID 74399645) has the molecular formula C69H110O25 and a molecular weight of 1339.61 g/mol. Its IUPAC name is [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate.

Molecular Properties

• Compound Name: [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate
• PubChem CID: 74399645
• Molecular Formula: C69H110O25
• Molecular Weight: 1339.61 g/mol
• Exact Mass: 1338.73
• IUPAC Name: [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate
• SMILES: CCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)C)C(OC(=O)C=Cc3ccccc3)C2O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(92-66-55(79)59(57(42(8)83-66)90-64(80)38(3)4)87-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)91-56-41(7)84-68-61(54(56)78)88-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-67-60(93-68)52(76)50(74)40(6)82-67/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3
• InChIKey: DQDJVCMDJULJMM-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 339.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.61
LogP ≤ 5	6.42
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-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate?

The IUPAC name of [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate (CID 74399645) is [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate.

What is the SMILES notation for [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate?

The canonical SMILES for [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate is CCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)C)C(OC(=O)C=Cc3ccccc3)C2O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate?

The InChIKey is DQDJVCMDJULJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(92-66-55(79)59(57(42(8)83-66)90-64(80)38(3)4)87-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)91-56-41(7)84-68-61(54(56)78)88-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-67-60(93-68)52(76)50(74)40(6)82-67/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3.

What are the key properties of [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate?

[5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate has a molecular weight of 1339.61 g/mol, XLogP of 6.42, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate is sourced from PubChem (CID 74399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).