[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate

C96H174O11 — CID 91160656

IUPAC[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C96H174O11/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-90(98)103-87-89(105-92(100)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)96(107-94(102)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)95(106-93(101)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)88(86-97)104-91(99)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2/h41-50,88-89,95-97H,6-40,51-87H2,1-5H3/t88-,89+,95-,96-/m1/s1
InChIKeyXZLUHRWHHWROEQ-VCEXBDGASA-N
MW1504.44 g/mol
LogP29.36
Rot. Bonds85

About [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate

[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate (PubChem CID 91160656) has the molecular formula C96H174O11 and a molecular weight of 1504.44 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
PubChem CID91160656
Molecular FormulaC96H174O11
Molecular Weight1504.44 g/mol
Exact Mass1503.31
IUPAC Name[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C96H174O11/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-90(98)103-87-89(105-92(100)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)96(107-94(102)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)95(106-93(101)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)88(86-97)104-91(99)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2/h41-50,88-89,95-97H,6-40,51-87H2,1-5H3/t88-,89+,95-,96-/m1/s1
InChIKeyXZLUHRWHHWROEQ-VCEXBDGASA-N
XLogP29.36
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds85
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.44
LogP ≤ 529.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate with MolForge

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Related Compounds

[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
CID 151266234
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate?
The IUPAC name of [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate (CID 91160656) is [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate.
What is the SMILES notation for [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate?
The canonical SMILES for [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate?
The InChIKey is XZLUHRWHHWROEQ-VCEXBDGASA-N. The full InChI is InChI=1S/C96H174O11/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-90(98)103-87-89(105-92(100)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)96(107-94(102)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)95(106-93(101)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)88(86-97)104-91(99)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2/h41-50,88-89,95-97H,6-40,51-87H2,1-5H3/t88-,89+,95-,96-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate?
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate has a molecular weight of 1504.44 g/mol, XLogP of 29.36, 85 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate is sourced from PubChem (CID 91160656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).