[2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate

C51H88O22 — CID 163104091

About [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate

[2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate (PubChem CID 163104091) has the molecular formula C51H88O22 and a molecular weight of 1053.24 g/mol. Its IUPAC name is [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate
• PubChem CID: 163104091
• Molecular Formula: C51H88O22
• Molecular Weight: 1053.24 g/mol
• Exact Mass: 1052.58
• IUPAC Name: [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate
• SMILES: CCCCCC1CCCCCCCCCC(=O)OC2CC(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)CC)C(C)OC2OC2C(O1)OC(C)C(O)C2O
• InChI: InChI=1S/C51H88O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-33(52)68-32-23-31(25(4)62-47(32)72-43-39(58)36(55)28(7)65-50(43)67-30)69-51-45(70-46(61)24(3)10-2)44(73-49-41(60)38(57)35(54)27(6)64-49)42(29(8)66-51)71-48-40(59)37(56)34(53)26(5)63-48/h24-32,34-45,47-51,53-60H,9-23H2,1-8H3
• InChIKey: GDILDCCQQOMDCW-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 306.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.24
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate?

The IUPAC name of [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate (CID 163104091) is [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate.

What is the SMILES notation for [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate?

The canonical SMILES for [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate is CCCCCC1CCCCCCCCCC(=O)OC2CC(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)CC)C(C)OC2OC2C(O1)OC(C)C(O)C2O.

What is the InChIKey of [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate?

The InChIKey is GDILDCCQQOMDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H88O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-33(52)68-32-23-31(25(4)62-47(32)72-43-39(58)36(55)28(7)65-50(43)67-30)69-51-45(70-46(61)24(3)10-2)44(73-49-41(60)38(57)35(54)27(6)64-49)42(29(8)66-51)71-48-40(59)37(56)34(53)26(5)63-48/h24-32,34-45,47-51,53-60H,9-23H2,1-8H3.

What are the key properties of [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate?

[2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate has a molecular weight of 1053.24 g/mol, XLogP of 1.89, 13 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(25,26-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-6-methyl-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 163104091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).