[1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate

C49H88O25 — CID 154812468

IUPAC[1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate
SMILESCCCCCC(CC(CC(=O)OC)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/C49H88O25/c1-5-8-11-14-27(69-47-44(63)41(60)38(57)32(23-50)72-47)17-26(53)18-36(55)67-28(15-12-9-6-2)20-31(71-49-46(65)43(62)40(59)34(25-52)74-49)22-37(56)68-29(16-13-10-7-3)19-30(21-35(54)66-4)70-48-45(64)42(61)39(58)33(24-51)73-48/h26-34,38-53,57-65H,5-25H2,1-4H3
InChIKeyIESDYJUGZCFEQG-UHFFFAOYSA-N
MW1077.22 g/mol
LogP-2.02
Rot. Bonds35

About [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate

[1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate (PubChem CID 154812468) has the molecular formula C49H88O25 and a molecular weight of 1077.22 g/mol. Its IUPAC name is [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate.

Molecular Properties

Compound Name[1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate
PubChem CID154812468
Molecular FormulaC49H88O25
Molecular Weight1077.22 g/mol
Exact Mass1076.56
IUPAC Name[1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate
SMILESCCCCCC(CC(CC(=O)OC)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/C49H88O25/c1-5-8-11-14-27(69-47-44(63)41(60)38(57)32(23-50)72-47)17-26(53)18-36(55)67-28(15-12-9-6-2)20-31(71-49-46(65)43(62)40(59)34(25-52)74-49)22-37(56)68-29(16-13-10-7-3)19-30(21-35(54)66-4)70-48-45(64)42(61)39(58)33(24-51)73-48/h26-34,38-53,57-65H,5-25H2,1-4H3
InChIKeyIESDYJUGZCFEQG-UHFFFAOYSA-N
XLogP-2.02
TPSA397.27 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.22
LogP ≤ 5-2.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate?
The IUPAC name of [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate (CID 154812468) is [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate.
What is the SMILES notation for [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate?
The canonical SMILES for [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate is CCCCCC(CC(CC(=O)OC)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 [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate?
The InChIKey is IESDYJUGZCFEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88O25/c1-5-8-11-14-27(69-47-44(63)41(60)38(57)32(23-50)72-47)17-26(53)18-36(55)67-28(15-12-9-6-2)20-31(71-49-46(65)43(62)40(59)34(25-52)74-49)22-37(56)68-29(16-13-10-7-3)19-30(21-35(54)66-4)70-48-45(64)42(61)39(58)33(24-51)73-48/h26-34,38-53,57-65H,5-25H2,1-4H3.
What are the key properties of [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate?
[1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate has a molecular weight of 1077.22 g/mol, XLogP of -2.02, 35 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-methoxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl]oxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecan-5-yl] 3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoate is sourced from PubChem (CID 154812468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).