[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate

C66H130O22 — CID 102600788

IUPAC[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(OCC(O)CO)C(CC(O)CO)(CC(O)CO)OCC(O)CO
InChIInChI=1S/C66H130O22/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-62(83)85-51-61(88-63(84)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(35-52(75)41-67)64(36-53(76)42-68,37-54(77)43-69)66(40-57(80)46-72,87-50-59(82)48-74)65(38-55(78)44-70,39-56(79)45-71)86-49-58(81)47-73/h52-61,67-82H,3-51H2,1-2H3
InChIKeyIZQCRASWMKZRIV-UHFFFAOYSA-N
MW1275.74 g/mol
LogP5.24
Rot. Bonds65

About [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate

[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate (PubChem CID 102600788) has the molecular formula C66H130O22 and a molecular weight of 1275.74 g/mol. Its IUPAC name is [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate.

Molecular Properties

Compound Name[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate
PubChem CID102600788
Molecular FormulaC66H130O22
Molecular Weight1275.74 g/mol
Exact Mass1274.91
IUPAC Name[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(OCC(O)CO)C(CC(O)CO)(CC(O)CO)OCC(O)CO
InChIInChI=1S/C66H130O22/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-62(83)85-51-61(88-63(84)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(35-52(75)41-67)64(36-53(76)42-68,37-54(77)43-69)66(40-57(80)46-72,87-50-59(82)48-74)65(38-55(78)44-70,39-56(79)45-71)86-49-58(81)47-73/h52-61,67-82H,3-51H2,1-2H3
InChIKeyIZQCRASWMKZRIV-UHFFFAOYSA-N
XLogP5.24
TPSA394.74 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds65
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.74
LogP ≤ 55.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate?
The IUPAC name of [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate (CID 102600788) is [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate.
What is the SMILES notation for [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate?
The canonical SMILES for [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(OCC(O)CO)C(CC(O)CO)(CC(O)CO)OCC(O)CO.
What is the InChIKey of [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate?
The InChIKey is IZQCRASWMKZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130O22/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-62(83)85-51-61(88-63(84)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(35-52(75)41-67)64(36-53(76)42-68,37-54(77)43-69)66(40-57(80)46-72,87-50-59(82)48-74)65(38-55(78)44-70,39-56(79)45-71)86-49-58(81)47-73/h52-61,67-82H,3-51H2,1-2H3.
What are the key properties of [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate?
[5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate has a molecular weight of 1275.74 g/mol, XLogP of 5.24, 65 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(2,3-dihydroxypropoxy)-3,4,4,5,6-pentakis(2,3-dihydroxypropyl)-8,9-dihydroxy-2-octadecanoyloxynonyl] octadecanoate is sourced from PubChem (CID 102600788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).