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

C48H85N3O11 — CID 127047917

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)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(COCCCCCCCCCCCCOCCOCc2ccccc2)nn1
InChIInChI=1S/C48H85N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-42(53)44(54)41(38-61-48-47(57)46(56)45(55)43(35-52)62-48)51-34-40(49-50-51)37-59-31-26-20-17-14-11-10-13-16-19-25-30-58-32-33-60-36-39-27-22-21-23-28-39/h21-23,27-28,34,41-48,52-57H,2-20,24-26,29-33,35-38H2,1H3/t41-,42+,43+,44-,45-,46-,47+,48-/m0/s1
InChIKeyCITFAMQFRWKTPF-WBHFFEHLSA-N
MW880.22 g/mol
LogP7.10
Rot. Bonds40

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127047917) has the molecular formula C48H85N3O11 and a molecular weight of 880.22 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127047917
Molecular FormulaC48H85N3O11
Molecular Weight880.22 g/mol
Exact Mass879.62
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)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(COCCCCCCCCCCCCOCCOCc2ccccc2)nn1
InChIInChI=1S/C48H85N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-42(53)44(54)41(38-61-48-47(57)46(56)45(55)43(35-52)62-48)51-34-40(49-50-51)37-59-31-26-20-17-14-11-10-13-16-19-25-30-58-32-33-60-36-39-27-22-21-23-28-39/h21-23,27-28,34,41-48,52-57H,2-20,24-26,29-33,35-38H2,1H3/t41-,42+,43+,44-,45-,46-,47+,48-/m0/s1
InChIKeyCITFAMQFRWKTPF-WBHFFEHLSA-N
XLogP7.10
TPSA198.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.22
LogP ≤ 57.10
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-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127047917) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)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(COCCCCCCCCCCCCOCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CITFAMQFRWKTPF-WBHFFEHLSA-N. The full InChI is InChI=1S/C48H85N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-42(53)44(54)41(38-61-48-47(57)46(56)45(55)43(35-52)62-48)51-34-40(49-50-51)37-59-31-26-20-17-14-11-10-13-16-19-25-30-58-32-33-60-36-39-27-22-21-23-28-39/h21-23,27-28,34,41-48,52-57H,2-20,24-26,29-33,35-38H2,1H3/t41-,42+,43+,44-,45-,46-,47+,48-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)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-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 880.22 g/mol, XLogP of 7.10, 40 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-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127047917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).