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

C35H67N2O12+ — CID 53492693

IUPAC2-[[(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
SMILESCC(CCCCCC/C=C\CCCCCCCC(=O)NCC[N+](C)(C)C)OC1OC(CO)C(O)[C@H](O)[C@H]1OC1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C35H66N2O12/c1-24(18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27(40)36-20-21-37(2,3)4)46-35-33(31(44)29(42)26(23-39)48-35)49-34-32(45)30(43)28(41)25(22-38)47-34/h5-6,24-26,28-35,38-39,41-45H,7-23H2,1-4H3/p+1/b6-5-/t24?,25?,26?,28-,29?,30+,31+,32?,33-,34?,35?/m1/s1
InChIKeyOXMLWJMVRPZVHE-MAYFXODZSA-O
MW707.92 g/mol
LogP0.47
Rot. Bonds24

About 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

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 (PubChem CID 53492693) has the molecular formula C35H67N2O12+ and a molecular weight of 707.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID53492693
Molecular FormulaC35H67N2O12+
Molecular Weight707.92 g/mol
Exact Mass707.47
IUPAC Name2-[[(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
SMILESCC(CCCCCC/C=C\CCCCCCCC(=O)NCC[N+](C)(C)C)OC1OC(CO)C(O)[C@H](O)[C@H]1OC1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C35H66N2O12/c1-24(18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27(40)36-20-21-37(2,3)4)46-35-33(31(44)29(42)26(23-39)48-35)49-34-32(45)30(43)28(41)25(22-38)47-34/h5-6,24-26,28-35,38-39,41-45H,7-23H2,1-4H3/p+1/b6-5-/t24?,25?,26?,28-,29?,30+,31+,32?,33-,34?,35?/m1/s1
InChIKeyOXMLWJMVRPZVHE-MAYFXODZSA-O
XLogP0.47
TPSA207.63 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 10898113
(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
[(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
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2S)-11-hydroxydodecan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 100915695

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCCCC/C=C\CCCCCCCC(=O)NCC[N+](C)(C)C)OC1OC(CO)C(O)[C@H](O)[C@H]1OC1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 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?
The InChIKey is OXMLWJMVRPZVHE-MAYFXODZSA-O. The full InChI is InChI=1S/C35H66N2O12/c1-24(18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27(40)36-20-21-37(2,3)4)46-35-33(31(44)29(42)26(23-39)48-35)49-34-32(45)30(43)28(41)25(22-38)47-34/h5-6,24-26,28-35,38-39,41-45H,7-23H2,1-4H3/p+1/b6-5-/t24?,25?,26?,28-,29?,30+,31+,32?,33-,34?,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 707.92 g/mol, XLogP of 0.47, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53492693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).