(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C50H89N3O11 — CID 127048044

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(COCCCCCCCCCCCCOCCCCOCc2ccccc2)nn1
InChIInChI=1S/C50H89N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-24-31-44(55)46(56)43(40-63-50-49(59)48(58)47(57)45(37-54)64-50)53-36-42(51-52-53)39-62-34-26-20-17-14-11-10-13-16-19-25-32-60-33-27-28-35-61-38-41-29-22-21-23-30-41/h21-23,29-30,36,43-50,54-59H,2-20,24-28,31-35,37-40H2,1H3/t43-,44+,45+,46-,47-,48-,49+,50-/m0/s1
InChIKeyAFHAQRGJXMIVPR-MKADWPIHSA-N
MW908.27 g/mol
LogP7.88
Rot. Bonds42

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127048044) has the molecular formula C50H89N3O11 and a molecular weight of 908.27 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127048044
Molecular FormulaC50H89N3O11
Molecular Weight908.27 g/mol
Exact Mass907.65
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(COCCCCCCCCCCCCOCCCCOCc2ccccc2)nn1
InChIInChI=1S/C50H89N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-24-31-44(55)46(56)43(40-63-50-49(59)48(58)47(57)45(37-54)64-50)53-36-42(51-52-53)39-62-34-26-20-17-14-11-10-13-16-19-25-32-60-33-27-28-35-61-38-41-29-22-21-23-30-41/h21-23,29-30,36,43-50,54-59H,2-20,24-28,31-35,37-40H2,1H3/t43-,44+,45+,46-,47-,48-,49+,50-/m0/s1
InChIKeyAFHAQRGJXMIVPR-MKADWPIHSA-N
XLogP7.88
TPSA198.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.27
LogP ≤ 57.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127048044) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(COCCCCCCCCCCCCOCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AFHAQRGJXMIVPR-MKADWPIHSA-N. The full InChI is InChI=1S/C50H89N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-24-31-44(55)46(56)43(40-63-50-49(59)48(58)47(57)45(37-54)64-50)53-36-42(51-52-53)39-62-34-26-20-17-14-11-10-13-16-19-25-32-60-33-27-28-35-61-38-41-29-22-21-23-30-41/h21-23,29-30,36,43-50,54-59H,2-20,24-28,31-35,37-40H2,1H3/t43-,44+,45+,46-,47-,48-,49+,50-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 908.27 g/mol, XLogP of 7.88, 42 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127048044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).