[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate

C49H88O15 — CID 134784172

IUPAC[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17+,21-19+/t37-,38-,39-,42+,43+,44?,45?,46?,47?,48-,49-/m1/s1
InChIKeyZHZAYRYUMSHSEL-JLYRNJTISA-N
MW917.23 g/mol
LogP6.38
Rot. Bonds38

About [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate

[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate (PubChem CID 134784172) has the molecular formula C49H88O15 and a molecular weight of 917.23 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate
PubChem CID134784172
Molecular FormulaC49H88O15
Molecular Weight917.23 g/mol
Exact Mass916.61
IUPAC Name[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17+,21-19+/t37-,38-,39-,42+,43+,44?,45?,46?,47?,48-,49-/m1/s1
InChIKeyZHZAYRYUMSHSEL-JLYRNJTISA-N
XLogP6.38
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.23
LogP ≤ 56.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate with MolForge

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Related Compounds

[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate
CID 134778805
[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] icosanoate
CID 134766306
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexacosanoate
CID 134723970
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 10557725
[1-octadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138196717
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 138315992
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138216233
[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (E)-icos-11-enoate
CID 134747049
[(2S)-1-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
CID 134721145
[2-[(Z)-docos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tricosanoate
CID 138195459
[(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134728350
[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentacosanoate
CID 134759635

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate?
The IUPAC name of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate (CID 134784172) is [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate?
The canonical SMILES for [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O.
What is the InChIKey of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate?
The InChIKey is ZHZAYRYUMSHSEL-JLYRNJTISA-N. The full InChI is InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-19,21,37-39,42-50,53-58H,3-16,20,22-36H2,1-2H3/b18-17+,21-19+/t37-,38-,39-,42+,43+,44?,45?,46?,47?,48-,49-/m1/s1.
What are the key properties of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate?
[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate has a molecular weight of 917.23 g/mol, XLogP of 6.38, 38 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 134784172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).