5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

C48H86O25 — CID 154812467

IUPAC5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
SMILESCCCCCC(CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC(=O)CC(CC(CCCCC)OC(=O)CC(O)CC(CCCCC)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C48H86O25/c1-4-7-10-13-26(68-46-43(63)40(60)37(57)31(22-49)71-46)16-25(52)17-35(55)66-28(15-12-9-6-3)19-30(70-48-45(65)42(62)39(59)33(24-51)73-48)21-36(56)67-27(14-11-8-5-2)18-29(20-34(53)54)69-47-44(64)41(61)38(58)32(23-50)72-47/h25-33,37-52,57-65H,4-24H2,1-3H3,(H,53,54)
InChIKeyZIPCQERYPWBFTF-UHFFFAOYSA-N
MW1063.19 g/mol
LogP-2.11
Rot. Bonds35

About 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (PubChem CID 154812467) has the molecular formula C48H86O25 and a molecular weight of 1063.19 g/mol. Its IUPAC name is 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

Molecular Properties

Compound Name5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
PubChem CID154812467
Molecular FormulaC48H86O25
Molecular Weight1063.19 g/mol
Exact Mass1062.55
IUPAC Name5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
SMILESCCCCCC(CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC(=O)CC(CC(CCCCC)OC(=O)CC(O)CC(CCCCC)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C48H86O25/c1-4-7-10-13-26(68-46-43(63)40(60)37(57)31(22-49)71-46)16-25(52)17-35(55)66-28(15-12-9-6-3)19-30(70-48-45(65)42(62)39(59)33(24-51)73-48)21-36(56)67-27(14-11-8-5-2)18-29(20-34(53)54)69-47-44(64)41(61)38(58)32(23-50)72-47/h25-33,37-52,57-65H,4-24H2,1-3H3,(H,53,54)
InChIKeyZIPCQERYPWBFTF-UHFFFAOYSA-N
XLogP-2.11
TPSA408.27 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.19
LogP ≤ 5-2.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The IUPAC name of 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (CID 154812467) is 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.
What is the SMILES notation for 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The canonical SMILES for 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is CCCCCC(CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC(=O)CC(CC(CCCCC)OC(=O)CC(O)CC(CCCCC)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The InChIKey is ZIPCQERYPWBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O25/c1-4-7-10-13-26(68-46-43(63)40(60)37(57)31(22-49)71-46)16-25(52)17-35(55)66-28(15-12-9-6-3)19-30(70-48-45(65)42(62)39(59)33(24-51)73-48)21-36(56)67-27(14-11-8-5-2)18-29(20-34(53)54)69-47-44(64)41(61)38(58)32(23-50)72-47/h25-33,37-52,57-65H,4-24H2,1-3H3,(H,53,54).
What are the key properties of 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid has a molecular weight of 1063.19 g/mol, XLogP of -2.11, 35 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 154812467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).