(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol

C54H100N6O10S2 — CID 102266803

IUPAC(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CSSC[C@H]3O[C@@H](OCc4cn(CCCCCCCCCCCCCCCCCC)nn4)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C54H100N6O10S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59-37-43(55-57-59)39-67-53-51(65)49(63)47(61)45(69-53)41-71-72-42-46-48(62)50(64)52(66)54(70-46)68-40-44-38-60(58-56-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,45-54,61-66H,3-36,39-42H2,1-2H3/t45-,46-,47+,48+,49+,50+,51-,52-,53-,54-/m1/s1
InChIKeyGPTNLEAUQMLUGO-MKHYSDGZSA-N
MW1057.56 g/mol
LogP10.12
Rot. Bonds45

About (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol (PubChem CID 102266803) has the molecular formula C54H100N6O10S2 and a molecular weight of 1057.56 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
PubChem CID102266803
Molecular FormulaC54H100N6O10S2
Molecular Weight1057.56 g/mol
Exact Mass1056.69
IUPAC Name(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CSSC[C@H]3O[C@@H](OCc4cn(CCCCCCCCCCCCCCCCCC)nn4)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C54H100N6O10S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59-37-43(55-57-59)39-67-53-51(65)49(63)47(61)45(69-53)41-71-72-42-46-48(62)50(64)52(66)54(70-46)68-40-44-38-60(58-56-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,45-54,61-66H,3-36,39-42H2,1-2H3/t45-,46-,47+,48+,49+,50+,51-,52-,53-,54-/m1/s1
InChIKeyGPTNLEAUQMLUGO-MKHYSDGZSA-N
XLogP10.12
TPSA219.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001057.56
LogP ≤ 510.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
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(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol
CID 53467062
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium
CID 102486536
(3S,6R)-2-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644047
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
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CID 56957947
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
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N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol (CID 102266803) is (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CSSC[C@H]3O[C@@H](OCc4cn(CCCCCCCCCCCCCCCCCC)nn4)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol?
The InChIKey is GPTNLEAUQMLUGO-MKHYSDGZSA-N. The full InChI is InChI=1S/C54H100N6O10S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59-37-43(55-57-59)39-67-53-51(65)49(63)47(61)45(69-53)41-71-72-42-46-48(62)50(64)52(66)54(70-46)68-40-44-38-60(58-56-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,45-54,61-66H,3-36,39-42H2,1-2H3/t45-,46-,47+,48+,49+,50+,51-,52-,53-,54-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol has a molecular weight of 1057.56 g/mol, XLogP of 10.12, 45 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 102266803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).