(3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

C56H104N6O15 — CID 155644056

IUPAC(3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCOCC(COCCCCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCCCCCCCC)COCCCCCCCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1
InChIInChI=1S/C56H104N6O15/c1-5-9-13-17-21-25-29-69-39-45(40-70-30-26-22-18-14-10-6-2)73-37-43-33-61(59-57-43)35-47-49(63)51(65)53(67)55(75-47)77-56-54(68)52(66)50(64)48(76-56)36-62-34-44(58-60-62)38-74-46(41-71-31-27-23-19-15-11-7-3)42-72-32-28-24-20-16-12-8-4/h33-34,45-56,63-68H,5-32,35-42H2,1-4H3/t47?,48?,49-,50-,51+,52?,53?,54?,55-,56-/m1/s1
InChIKeyKYAZUVFETKWTFL-SWJCVFIMSA-N
MW1101.47 g/mol
LogP6.48
Rot. Bonds48

About (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

(3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 155644056) has the molecular formula C56H104N6O15 and a molecular weight of 1101.47 g/mol. Its IUPAC name is (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID155644056
Molecular FormulaC56H104N6O15
Molecular Weight1101.47 g/mol
Exact Mass1100.76
IUPAC Name(3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
SMILESCCCCCCCCOCC(COCCCCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCCCCCCCC)COCCCCCCCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1
InChIInChI=1S/C56H104N6O15/c1-5-9-13-17-21-25-29-69-39-45(40-70-30-26-22-18-14-10-6-2)73-37-43-33-61(59-57-43)35-47-49(63)51(65)53(67)55(75-47)77-56-54(68)52(66)50(64)48(76-56)36-62-34-44(58-60-62)38-74-46(41-71-31-27-23-19-15-11-7-3)42-72-32-28-24-20-16-12-8-4/h33-34,45-56,63-68H,5-32,35-42H2,1-4H3/t47?,48?,49-,50-,51+,52?,53?,54?,55-,56-/m1/s1
InChIKeyKYAZUVFETKWTFL-SWJCVFIMSA-N
XLogP6.48
TPSA265.87 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.47
LogP ≤ 56.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 155644056) is (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCCCOCC(COCCCCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCCCCCCCC)COCCCCCCCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1.
What is the InChIKey of (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is KYAZUVFETKWTFL-SWJCVFIMSA-N. The full InChI is InChI=1S/C56H104N6O15/c1-5-9-13-17-21-25-29-69-39-45(40-70-30-26-22-18-14-10-6-2)73-37-43-33-61(59-57-43)35-47-49(63)51(65)53(67)55(75-47)77-56-54(68)52(66)50(64)48(76-56)36-62-34-44(58-60-62)38-74-46(41-71-31-27-23-19-15-11-7-3)42-72-32-28-24-20-16-12-8-4/h33-34,45-56,63-68H,5-32,35-42H2,1-4H3/t47?,48?,49-,50-,51+,52?,53?,54?,55-,56-/m1/s1.
What are the key properties of (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?
(3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 1101.47 g/mol, XLogP of 6.48, 48 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dioctoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 155644056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).