1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole

C93H135N3O10 — CID 87450394

IUPAC1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@@H](CCCCCCCCCCCCCC)OCc2ccc(OC)cc2)nn1
InChIInChI=1S/C93H135N3O10/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-48-58-83-68-96(95-94-83)86(89(101-74-82-62-66-85(98-4)67-63-82)87(100-70-81-60-64-84(97-3)65-61-81)59-49-35-33-31-29-18-16-14-12-10-8-6-2)75-105-93-92(104-73-80-56-46-39-47-57-80)91(103-72-79-54-44-38-45-55-79)90(102-71-78-52-42-37-43-53-78)88(106-93)76-99-69-77-50-40-36-41-51-77/h36-47,50-57,60-68,86-93H,5-35,48-49,58-59,69-76H2,1-4H3/t86-,87+,88?,89-,90-,91+,92-,93-/m0/s1
InChIKeyYAOLSVLMNDLMOJ-UNKXNURXSA-N
MW1455.11 g/mol
LogP23.57
Rot. Bonds62

About 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole

1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole (PubChem CID 87450394) has the molecular formula C93H135N3O10 and a molecular weight of 1455.11 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole.

Molecular Properties

Compound Name1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole
PubChem CID87450394
Molecular FormulaC93H135N3O10
Molecular Weight1455.11 g/mol
Exact Mass1454.01
IUPAC Name1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@@H](CCCCCCCCCCCCCC)OCc2ccc(OC)cc2)nn1
InChIInChI=1S/C93H135N3O10/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-48-58-83-68-96(95-94-83)86(89(101-74-82-62-66-85(98-4)67-63-82)87(100-70-81-60-64-84(97-3)65-61-81)59-49-35-33-31-29-18-16-14-12-10-8-6-2)75-105-93-92(104-73-80-56-46-39-47-57-80)91(103-72-79-54-44-38-45-55-79)90(102-71-78-52-42-37-43-53-78)88(106-93)76-99-69-77-50-40-36-41-51-77/h36-47,50-57,60-68,86-93H,5-35,48-49,58-59,69-76H2,1-4H3/t86-,87+,88?,89-,90-,91+,92-,93-/m0/s1
InChIKeyYAOLSVLMNDLMOJ-UNKXNURXSA-N
XLogP23.57
TPSA123.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds62
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.11
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11854013
N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
CID 139250682
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole
CID 11542678
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
1-(2-phenylethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-phenylethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620620
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
CID 174135985
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole?
The IUPAC name of 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole (CID 87450394) is 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole.
What is the SMILES notation for 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole?
The canonical SMILES for 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole is CCCCCCCCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@@H](CCCCCCCCCCCCCC)OCc2ccc(OC)cc2)nn1.
What is the InChIKey of 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole?
The InChIKey is YAOLSVLMNDLMOJ-UNKXNURXSA-N. The full InChI is InChI=1S/C93H135N3O10/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-48-58-83-68-96(95-94-83)86(89(101-74-82-62-66-85(98-4)67-63-82)87(100-70-81-60-64-84(97-3)65-61-81)59-49-35-33-31-29-18-16-14-12-10-8-6-2)75-105-93-92(104-73-80-56-46-39-47-57-80)91(103-72-79-54-44-38-45-55-79)90(102-71-78-52-42-37-43-53-78)88(106-93)76-99-69-77-50-40-36-41-51-77/h36-47,50-57,60-68,86-93H,5-35,48-49,58-59,69-76H2,1-4H3/t86-,87+,88?,89-,90-,91+,92-,93-/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole?
1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole has a molecular weight of 1455.11 g/mol, XLogP of 23.57, 62 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-tricosyltriazole is sourced from PubChem (CID 87450394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).