[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)

C66H148O38 — CID 173307038

IUPAC[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C36H68O8.10C3H8O3/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-33(39)43-30-32(36(42)35(41)31(38)29-37)44-34(40)28-26-24-22-19-12-10-8-6-4-2;10*4-1-3(6)2-5/h15-16,31-32,35-38,41-42H,3-14,17-30H2,1-2H3;10*3-6H,1-2H2/b16-15-;;;;;;;;;;/t31-,32+,35-,36-;;;;;;;;;;/m1........../s1
InChIKeyGBHBRSDIBSHELC-PUUWLCDTSA-N
MW1549.87 g/mol
LogP-9.21
Rot. Bonds52

About [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)

[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol) (PubChem CID 173307038) has the molecular formula C66H148O38 and a molecular weight of 1549.87 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol).

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
PubChem CID173307038
Molecular FormulaC66H148O38
Molecular Weight1549.87 g/mol
Exact Mass1548.96
IUPAC Name[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C36H68O8.10C3H8O3/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-33(39)43-30-32(36(42)35(41)31(38)29-37)44-34(40)28-26-24-22-19-12-10-8-6-4-2;10*4-1-3(6)2-5/h15-16,31-32,35-38,41-42H,3-14,17-30H2,1-2H3;10*3-6H,1-2H2/b16-15-;;;;;;;;;;/t31-,32+,35-,36-;;;;;;;;;;/m1........../s1
InChIKeyGBHBRSDIBSHELC-PUUWLCDTSA-N
XLogP-9.21
TPSA740.42 Ų
H-Bond Donors34
H-Bond Acceptors38
Rotatable Bonds52
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.87
LogP ≤ 5-9.21
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol) with MolForge

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Related Compounds

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate
CID 57347161
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
CID 87321160
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)?
The IUPAC name of [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol) (CID 173307038) is [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol).
What is the SMILES notation for [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)?
The canonical SMILES for [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol) is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)?
The InChIKey is GBHBRSDIBSHELC-PUUWLCDTSA-N. The full InChI is InChI=1S/C36H68O8.10C3H8O3/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-33(39)43-30-32(36(42)35(41)31(38)29-37)44-34(40)28-26-24-22-19-12-10-8-6-4-2;10*4-1-3(6)2-5/h15-16,31-32,35-38,41-42H,3-14,17-30H2,1-2H3;10*3-6H,1-2H2/b16-15-;;;;;;;;;;/t31-,32+,35-,36-;;;;;;;;;;/m1........../s1.
What are the key properties of [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)?
[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol) has a molecular weight of 1549.87 g/mol, XLogP of -9.21, 52 rotatable bonds, 34 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol) is sourced from PubChem (CID 173307038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).