[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate

C42H82O8 — CID 87655343

IUPAC[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C42H82O8/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(45)49-34-38(42(48)41(47)37(44)33-43)50-40(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-44,47-48H,5-34H2,1-4H3/t37-,38+,41-,42-/m1/s1
InChIKeyLFFYZJQRNAXAMU-FOGKZQIUSA-N
MW715.11 g/mol
LogP9.75
Rot. Bonds37

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate (PubChem CID 87655343) has the molecular formula C42H82O8 and a molecular weight of 715.11 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate
PubChem CID87655343
Molecular FormulaC42H82O8
Molecular Weight715.11 g/mol
Exact Mass714.60
IUPAC Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C42H82O8/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(45)49-34-38(42(48)41(47)37(44)33-43)50-40(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-44,47-48H,5-34H2,1-4H3/t37-,38+,41-,42-/m1/s1
InChIKeyLFFYZJQRNAXAMU-FOGKZQIUSA-N
XLogP9.75
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.11
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate 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
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate (CID 87655343) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate?
The InChIKey is LFFYZJQRNAXAMU-FOGKZQIUSA-N. The full InChI is InChI=1S/C42H82O8/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(45)49-34-38(42(48)41(47)37(44)33-43)50-40(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-44,47-48H,5-34H2,1-4H3/t37-,38+,41-,42-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate?
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate has a molecular weight of 715.11 g/mol, XLogP of 9.75, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate is sourced from PubChem (CID 87655343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).