(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

C44H80N6O15 — CID 155644047

IUPAC(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
SMILESCCCCCOCC(COCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCCCCC)COCCCCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1
InChIInChI=1S/C44H80N6O15/c1-5-9-13-17-57-27-33(28-58-18-14-10-6-2)61-25-31-21-49(47-45-31)23-35-37(51)39(53)41(55)43(63-35)65-44-42(56)40(54)38(52)36(64-44)24-50-22-32(46-48-50)26-62-34(29-59-19-15-11-7-3)30-60-20-16-12-8-4/h21-22,33-44,51-56H,5-20,23-30H2,1-4H3/t35?,36?,37-,38-,39+,40?,41?,42?,43-,44-/m1/s1
InChIKeyWLQZCECLWAPBBP-PCZAPDIASA-N
MW933.15 g/mol
LogP1.80
Rot. Bonds36

About (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

(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 (PubChem CID 155644047) has the molecular formula C44H80N6O15 and a molecular weight of 933.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155644047
Molecular FormulaC44H80N6O15
Molecular Weight933.15 g/mol
Exact Mass932.57
IUPAC Name(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
SMILESCCCCCOCC(COCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCCCCC)COCCCCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1
InChIInChI=1S/C44H80N6O15/c1-5-9-13-17-57-27-33(28-58-18-14-10-6-2)61-25-31-21-49(47-45-31)23-35-37(51)39(53)41(55)43(63-35)65-44-42(56)40(54)38(52)36(64-44)24-50-22-32(46-48-50)26-62-34(29-59-19-15-11-7-3)30-60-20-16-12-8-4/h21-22,33-44,51-56H,5-20,23-30H2,1-4H3/t35?,36?,37-,38-,39+,40?,41?,42?,43-,44-/m1/s1
InChIKeyWLQZCECLWAPBBP-PCZAPDIASA-N
XLogP1.80
TPSA265.87 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.15
LogP ≤ 51.80
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCOCC(COCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCCCCC)COCCCCC)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-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?
The InChIKey is WLQZCECLWAPBBP-PCZAPDIASA-N. The full InChI is InChI=1S/C44H80N6O15/c1-5-9-13-17-57-27-33(28-58-18-14-10-6-2)61-25-31-21-49(47-45-31)23-35-37(51)39(53)41(55)43(63-35)65-44-42(56)40(54)38(52)36(64-44)24-50-22-32(46-48-50)26-62-34(29-59-19-15-11-7-3)30-60-20-16-12-8-4/h21-22,33-44,51-56H,5-20,23-30H2,1-4H3/t35?,36?,37-,38-,39+,40?,41?,42?,43-,44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 933.15 g/mol, XLogP of 1.80, 36 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-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 is sourced from PubChem (CID 155644047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).