N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C73H72N4O6 — CID 118500420

IUPACN-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CN=[N+]=[N-])[C@H](OCc2ccccc2)[C@H](C)C1C)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C73H72N4O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-48-56-70(78)76-67(61-82-73-63(4)62(3)71(69(83-73)57-75-77-74)80-59-65-51-43-39-44-52-65)72(81-60-66-53-45-40-46-54-66)68(79-58-64-49-41-38-42-50-64)55-47-36-34-32-30-18-16-14-12-10-8-6-2/h38-46,49-54,62-63,67-69,71-73H,6,8,10,12,14,16,18,30,32,34,36,47,55,57-61H2,1-4H3,(H,76,78)/t62-,63?,67+,68-,69?,71-,72+,73+/m1/s1
InChIKeyYGZTVLDBJCLUPO-LTOJNYJBSA-N
MW1101.40 g/mol
LogP11.70
Rot. Bonds30

About N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 118500420) has the molecular formula C73H72N4O6 and a molecular weight of 1101.40 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
PubChem CID118500420
Molecular FormulaC73H72N4O6
Molecular Weight1101.40 g/mol
Exact Mass1100.55
IUPAC NameN-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CN=[N+]=[N-])[C@H](OCc2ccccc2)[C@H](C)C1C)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C73H72N4O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-48-56-70(78)76-67(61-82-73-63(4)62(3)71(69(83-73)57-75-77-74)80-59-65-51-43-39-44-52-65)72(81-60-66-53-45-40-46-54-66)68(79-58-64-49-41-38-42-50-64)55-47-36-34-32-30-18-16-14-12-10-8-6-2/h38-46,49-54,62-63,67-69,71-73H,6,8,10,12,14,16,18,30,32,34,36,47,55,57-61H2,1-4H3,(H,76,78)/t62-,63?,67+,68-,69?,71-,72+,73+/m1/s1
InChIKeyYGZTVLDBJCLUPO-LTOJNYJBSA-N
XLogP11.70
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.40
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide with MolForge

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
CID 59341744
N-[(2S,3R,4R)-1-hydroxy-4-methyl-3-phenylmethoxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 129089035
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxynonan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 58123246
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
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 88939167
N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
CID 158542930
N-[(2S,3S,4R)-1-[(1S,2S,3S,4S,5R)-5-(hydroxymethyl)-2,3,4-tris(phenylmethoxy)cyclohexyl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 163299917
N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 140564350
(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)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid
CID 162013866
methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-[(2S,3R)-3-phenylmethoxy-2-[[(2S)-2-phenylmethoxytetradecanoyl]amino]octadecoxy]oxane-2-carboxylate
CID 24861976

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 118500420) is N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1OC(CN=[N+]=[N-])[C@H](OCc2ccccc2)[C@H](C)C1C)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
The InChIKey is YGZTVLDBJCLUPO-LTOJNYJBSA-N. The full InChI is InChI=1S/C73H72N4O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-48-56-70(78)76-67(61-82-73-63(4)62(3)71(69(83-73)57-75-77-74)80-59-65-51-43-39-44-52-65)72(81-60-66-53-45-40-46-54-66)68(79-58-64-49-41-38-42-50-64)55-47-36-34-32-30-18-16-14-12-10-8-6-2/h38-46,49-54,62-63,67-69,71-73H,6,8,10,12,14,16,18,30,32,34,36,47,55,57-61H2,1-4H3,(H,76,78)/t62-,63?,67+,68-,69?,71-,72+,73+/m1/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?
N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 1101.40 g/mol, XLogP of 11.70, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,4R,5R)-6-(azidomethyl)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 118500420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).