(9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one

C43H76O11 — CID 133053611

IUPAC(9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[C@@]1(O)O[C@H](CO)[C@H](O)[C@@](O)(C(O)C(O)CO)[C@@]1(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H76O11/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(48)43(53)42(52,41(51,39(49)35(46)33-44)40(50)36(34-45)54-43)37(47)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35-36,39-40,44-46,49-53H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5+,13-11+,18-17+/t35?,36-,39?,40+,41+,42+,43-/m1/s1
InChIKeyGPKUQGTXDOAGJG-OPNAZVAPSA-N
MW769.07 g/mol
LogP5.81
Rot. Bonds33

About (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one

(9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one (PubChem CID 133053611) has the molecular formula C43H76O11 and a molecular weight of 769.07 g/mol. Its IUPAC name is (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one.

Molecular Properties

Compound Name(9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one
PubChem CID133053611
Molecular FormulaC43H76O11
Molecular Weight769.07 g/mol
Exact Mass768.54
IUPAC Name(9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[C@@]1(O)O[C@H](CO)[C@H](O)[C@@](O)(C(O)C(O)CO)[C@@]1(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H76O11/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(48)43(53)42(52,41(51,39(49)35(46)33-44)40(50)36(34-45)54-43)37(47)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35-36,39-40,44-46,49-53H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5+,13-11+,18-17+/t35?,36-,39?,40+,41+,42+,43-/m1/s1
InChIKeyGPKUQGTXDOAGJG-OPNAZVAPSA-N
XLogP5.81
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500769.07
LogP ≤ 55.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one with MolForge

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Related Compounds

(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one
CID 145992055
Myriaporone 3
CID 71306325
1-(6-Ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)propan-1-one
CID 73836040
(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 52952028
(2R,3S)-1-[(3R,4S,6R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 163194349
3-(2,3-Dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
CID 90936566
Monogalactosyldilinolenoyl-glycerol
CID 129726759
7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione
CID 91004742
[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate
CID 91541744
19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione
CID 123816066
3-(2,3-Dihydroxypropoxycarbonyl)-3-(2,3-dihydroxypropyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
CID 124025003
Monoglucosyl-dioleoylglycerol
CID 129661018

Frequently Asked Questions

What is the IUPAC name of (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one?
The IUPAC name of (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one (CID 133053611) is (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one.
What is the SMILES notation for (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one?
The canonical SMILES for (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[C@@]1(O)O[C@H](CO)[C@H](O)[C@@](O)(C(O)C(O)CO)[C@@]1(O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one?
The InChIKey is GPKUQGTXDOAGJG-OPNAZVAPSA-N. The full InChI is InChI=1S/C43H76O11/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(48)43(53)42(52,41(51,39(49)35(46)33-44)40(50)36(34-45)54-43)37(47)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35-36,39-40,44-46,49-53H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5+,13-11+,18-17+/t35?,36-,39?,40+,41+,42+,43-/m1/s1.
What are the key properties of (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one?
(9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one has a molecular weight of 769.07 g/mol, XLogP of 5.81, 33 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E,15E)-1-[(2S,3R,4S,5S,6R)-3-hexadecanoyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-4-(1,2,3-trihydroxypropyl)oxan-2-yl]octadeca-9,12,15-trien-1-one is sourced from PubChem (CID 133053611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).