[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate

C38H72O11 — CID 177492515

IUPAC[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(43)48-36-35(45)32(28-40)47-38(46-29-31(42)30(41)27-39)37(36)49-34(44)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-42,45H,3-29H2,1-2H3/t30-,31+,32+,35+,36-,37-,38+/m0/s1
InChIKeySVMAAIXXPFZZGF-JQCCCUDYSA-N
MW704.98 g/mol
LogP6.02
Rot. Bonds32

About [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate

[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate (PubChem CID 177492515) has the molecular formula C38H72O11 and a molecular weight of 704.98 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
PubChem CID177492515
Molecular FormulaC38H72O11
Molecular Weight704.98 g/mol
Exact Mass704.51
IUPAC Name[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(43)48-36-35(45)32(28-40)47-38(46-29-31(42)30(41)27-39)37(36)49-34(44)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-42,45H,3-29H2,1-2H3/t30-,31+,32+,35+,36-,37-,38+/m0/s1
InChIKeySVMAAIXXPFZZGF-JQCCCUDYSA-N
XLogP6.02
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.98
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
CID 177439340
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 150669863
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate (CID 177492515) is [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate?
The InChIKey is SVMAAIXXPFZZGF-JQCCCUDYSA-N. The full InChI is InChI=1S/C38H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(43)48-36-35(45)32(28-40)47-38(46-29-31(42)30(41)27-39)37(36)49-34(44)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-42,45H,3-29H2,1-2H3/t30-,31+,32+,35+,36-,37-,38+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate?
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate has a molecular weight of 704.98 g/mol, XLogP of 6.02, 32 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate is sourced from PubChem (CID 177492515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).