[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate

C43H78O8 — CID 54527335

IUPAC[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)C(C)=O
InChIInChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(47)50-42(37(3)45)43(41(49)38(46)36-44)51-40(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38,41-44,46,49H,4-17,22-36H2,1-3H3/t38-,41-,42+,43+/m1/s1
InChIKeyYUBCKFPRINZQFK-GKUXIHSCSA-N
MW723.09 g/mol
LogP10.19
Rot. Bonds37

About [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate

[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate (PubChem CID 54527335) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate
PubChem CID54527335
Molecular FormulaC43H78O8
Molecular Weight723.09 g/mol
Exact Mass722.57
IUPAC Name[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)C(C)=O
InChIInChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(47)50-42(37(3)45)43(41(49)38(46)36-44)51-40(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38,41-44,46,49H,4-17,22-36H2,1-3H3/t38-,41-,42+,43+/m1/s1
InChIKeyYUBCKFPRINZQFK-GKUXIHSCSA-N
XLogP10.19
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate?
The IUPAC name of [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate (CID 54527335) is [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate.
What is the SMILES notation for [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate?
The canonical SMILES for [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)C(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate?
The InChIKey is YUBCKFPRINZQFK-GKUXIHSCSA-N. The full InChI is InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(47)50-42(37(3)45)43(41(49)38(46)36-44)51-40(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38,41-44,46,49H,4-17,22-36H2,1-3H3/t38-,41-,42+,43+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate?
[(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate has a molecular weight of 723.09 g/mol, XLogP of 10.19, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-1,2,3-trihydroxy-5-octadec-9-enoyloxy-6-oxoheptan-4-yl] octadec-9-enoate is sourced from PubChem (CID 54527335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).