N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

C90H151NO9Si2 — CID 46783050

IUPACN-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C90H151NO9Si2/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-59-69-83(92)91-80(84(100-102(11,12)90(6,7)8)81(99-101(9,10)89(3,4)5)68-58-44-42-40-38-26-24-22-20-18-16-14-2)74-97-88-87(96-73-79-66-56-49-57-67-79)86(95-72-78-64-54-48-55-65-78)85(94-71-77-62-52-47-53-63-77)82(98-88)75-93-70-76-60-50-46-51-61-76/h46-57,60-67,80-82,84-88H,13-45,58-59,68-75H2,1-12H3,(H,91,92)/t80-,81+,82?,84-,85-,86?,87?,88-/m0/s1
InChIKeyHPJYBSPOJHWLRR-OATICKLISA-N
MW1447.37 g/mol
LogP25.44
Rot. Bonds60

About N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide (PubChem CID 46783050) has the molecular formula C90H151NO9Si2 and a molecular weight of 1447.37 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
PubChem CID46783050
Molecular FormulaC90H151NO9Si2
Molecular Weight1447.37 g/mol
Exact Mass1446.09
IUPAC NameN-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C90H151NO9Si2/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-59-69-83(92)91-80(84(100-102(11,12)90(6,7)8)81(99-101(9,10)89(3,4)5)68-58-44-42-40-38-26-24-22-20-18-16-14-2)74-97-88-87(96-73-79-66-56-49-57-67-79)86(95-72-78-64-54-48-55-65-78)85(94-71-77-62-52-47-53-63-77)82(98-88)75-93-70-76-60-50-46-51-61-76/h46-57,60-67,80-82,84-88H,13-45,58-59,68-75H2,1-12H3,(H,91,92)/t80-,81+,82?,84-,85-,86?,87?,88-/m0/s1
InChIKeyHPJYBSPOJHWLRR-OATICKLISA-N
XLogP25.44
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001447.37
LogP ≤ 525.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate
CID 90664089
disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 90664091
disodium;[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 90664073
sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide
CID 135567472
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730450
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
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]-7-(diheptylamino)heptanamide
CID 139250672

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide (CID 46783050) is N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
The InChIKey is HPJYBSPOJHWLRR-OATICKLISA-N. The full InChI is InChI=1S/C90H151NO9Si2/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-59-69-83(92)91-80(84(100-102(11,12)90(6,7)8)81(99-101(9,10)89(3,4)5)68-58-44-42-40-38-26-24-22-20-18-16-14-2)74-97-88-87(96-73-79-66-56-49-57-67-79)86(95-72-78-64-54-48-55-65-78)85(94-71-77-62-52-47-53-63-77)82(98-88)75-93-70-76-60-50-46-51-61-76/h46-57,60-67,80-82,84-88H,13-45,58-59,68-75H2,1-12H3,(H,91,92)/t80-,81+,82?,84-,85-,86?,87?,88-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide has a molecular weight of 1447.37 g/mol, XLogP of 25.44, 60 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 46783050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).