[5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate

C71H114O26 — CID 73323623

About [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate

[5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate (PubChem CID 73323623) has the molecular formula C71H114O26 and a molecular weight of 1383.67 g/mol. Its IUPAC name is [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate
• PubChem CID: 73323623
• Molecular Formula: C71H114O26
• Molecular Weight: 1383.67 g/mol
• Exact Mass: 1382.76
• IUPAC Name: [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)CCCCCCC)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C71H114O26/c1-8-11-14-19-28-35-48(73)90-60-43(6)85-68(58(83)62(60)91-51(76)39-38-45-31-25-23-26-32-45)95-61-44(7)87-71(66(93-50(75)37-29-20-15-12-9-2)65(61)97-67-56(81)54(79)53(78)47(40-72)89-67)94-59-42(5)86-70-64(57(59)82)92-49(74)36-30-22-18-16-17-21-27-34-46(33-24-13-10-3)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,25-26,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24,27-30,33-37,40H2,1-7H3
• InChIKey: MUNARNBWPZIPLZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 359.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1383.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate?

The IUPAC name of [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate (CID 73323623) is [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate.

What is the SMILES notation for [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate?

The canonical SMILES for [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate is CCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)CCCCCCC)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C=Cc1ccccc1.

What is the InChIKey of [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate?

The InChIKey is MUNARNBWPZIPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H114O26/c1-8-11-14-19-28-35-48(73)90-60-43(6)85-68(58(83)62(60)91-51(76)39-38-45-31-25-23-26-32-45)95-61-44(7)87-71(66(93-50(75)37-29-20-15-12-9-2)65(61)97-67-56(81)54(79)53(78)47(40-72)89-67)94-59-42(5)86-70-64(57(59)82)92-49(74)36-30-22-18-16-17-21-27-34-46(33-24-13-10-3)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,25-26,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24,27-30,33-37,40H2,1-7H3.

What are the key properties of [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate?

[5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate has a molecular weight of 1383.67 g/mol, XLogP of 6.32, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] octanoate is sourced from PubChem (CID 73323623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).