[6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate

C58H102O25 — CID 162879575

About [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate

[6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate (PubChem CID 162879575) has the molecular formula C58H102O25 and a molecular weight of 1199.43 g/mol. Its IUPAC name is [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate
• PubChem CID: 162879575
• Molecular Formula: C58H102O25
• Molecular Weight: 1199.43 g/mol
• Exact Mass: 1198.67
• IUPAC Name: [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(CO)C(O)C4O)OC(C)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C58H102O25/c1-6-8-10-11-12-13-16-19-24-28-38(62)79-53-52(83-55-46(70)43(67)40(64)35(29-59)76-55)49(81-54-45(69)42(66)39(63)31(3)72-54)33(5)74-58(53)80-48-32(4)73-56-51(47(48)71)78-37(61)27-23-20-17-14-15-18-22-26-34(25-21-9-7-2)75-57-50(82-56)44(68)41(65)36(30-60)77-57/h31-36,39-60,63-71H,6-30H2,1-5H3
• InChIKey: AFBYODXKYQANPM-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 367.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.43
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

The IUPAC name of [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate (CID 162879575) is [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate.

What is the SMILES notation for [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

The canonical SMILES for [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(CO)C(O)C4O)OC(C)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

The InChIKey is AFBYODXKYQANPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H102O25/c1-6-8-10-11-12-13-16-19-24-28-38(62)79-53-52(83-55-46(70)43(67)40(64)35(29-59)76-55)49(81-54-45(69)42(66)39(63)31(3)72-54)33(5)74-58(53)80-48-32(4)73-56-51(47(48)71)78-37(61)27-23-20-17-14-15-18-22-26-34(25-21-9-7-2)75-57-50(82-56)44(68)41(65)36(30-60)77-57/h31-36,39-60,63-71H,6-30H2,1-5H3.

What are the key properties of [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

[6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate has a molecular weight of 1199.43 g/mol, XLogP of 1.68, 23 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate is sourced from PubChem (CID 162879575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).