[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate

C43H78O23 — CID 121405161

IUPAC[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate
SMILESCC(CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@H](OC(CO)CO)[C@@H](O)C(C)O
InChIInChI=1S/C43H78O23/c1-23(59-42-38(35(56)32(53)27(21-47)62-42)65-40(30(51)24(2)49)60-25(18-44)19-45)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(50)64-43-39(36(57)33(54)28(22-48)63-43)66-41-37(58)34(55)31(52)26(20-46)61-41/h3-4,23-28,30-49,51-58H,5-22H2,1-2H3/b4-3-/t23?,24?,26?,27?,28?,30-,31+,32+,33+,34?,35?,36?,37-,38-,39-,40-,41-,42+,43-/m0/s1
InChIKeyZTZTYGWRWVNSBZ-AARQGNCLSA-N
MW963.07 g/mol
LogP-3.55
Rot. Bonds31

About [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate

[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate (PubChem CID 121405161) has the molecular formula C43H78O23 and a molecular weight of 963.07 g/mol. Its IUPAC name is [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate
PubChem CID121405161
Molecular FormulaC43H78O23
Molecular Weight963.07 g/mol
Exact Mass962.49
IUPAC Name[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate
SMILESCC(CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@H](OC(CO)CO)[C@@H](O)C(C)O
InChIInChI=1S/C43H78O23/c1-23(59-42-38(35(56)32(53)27(21-47)62-42)65-40(30(51)24(2)49)60-25(18-44)19-45)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(50)64-43-39(36(57)33(54)28(22-48)63-43)66-41-37(58)34(55)31(52)26(20-46)61-41/h3-4,23-28,30-49,51-58H,5-22H2,1-2H3/b4-3-/t23?,24?,26?,27?,28?,30-,31+,32+,33+,34?,35?,36?,37-,38-,39-,40-,41-,42+,43-/m0/s1
InChIKeyZTZTYGWRWVNSBZ-AARQGNCLSA-N
XLogP-3.55
TPSA374.13 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.07
LogP ≤ 5-3.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate with MolForge

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Related Compounds

(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 129143698
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 101492345
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89476011
(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one
CID 157181504
(Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 170458304
2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
CID 118112366
2-[[(Z)-17-[(3R,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
CID 53492693
(9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
CID 177427736
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-N-(2-phenylethyl)octadec-9-enamide
CID 11050856
(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide
CID 157281741
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate?
The IUPAC name of [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate (CID 121405161) is [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate.
What is the SMILES notation for [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate?
The canonical SMILES for [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate is CC(CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@H](OC(CO)CO)[C@@H](O)C(C)O.
What is the InChIKey of [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate?
The InChIKey is ZTZTYGWRWVNSBZ-AARQGNCLSA-N. The full InChI is InChI=1S/C43H78O23/c1-23(59-42-38(35(56)32(53)27(21-47)62-42)65-40(30(51)24(2)49)60-25(18-44)19-45)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(50)64-43-39(36(57)33(54)28(22-48)63-43)66-41-37(58)34(55)31(52)26(20-46)61-41/h3-4,23-28,30-49,51-58H,5-22H2,1-2H3/b4-3-/t23?,24?,26?,27?,28?,30-,31+,32+,33+,34?,35?,36?,37-,38-,39-,40-,41-,42+,43-/m0/s1.
What are the key properties of [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate?
[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate has a molecular weight of 963.07 g/mol, XLogP of -3.55, 31 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate is sourced from PubChem (CID 121405161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).