methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C74H85NO23 — CID 11147623

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)O[C@@H]3COCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C74H85NO23/c1-47(76)75-62-58(91-49(3)78)37-74(73(82)83-6,97-66(62)64(93-51(5)80)61(92-50(4)79)46-86-48(2)77)98-67-63(81)59(44-84-38-52-25-13-7-14-26-52)94-72(69(67)88-41-55-31-19-10-20-32-55)96-65-60(45-85-39-53-27-15-8-16-28-53)95-71(90-43-57-35-23-12-24-36-57)70(89-42-56-33-21-11-22-34-56)68(65)87-40-54-29-17-9-18-30-54/h7-36,58-72,81H,37-46H2,1-6H3,(H,75,76)/t58-,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70+,71+,72-,74-/m0/s1
InChIKeyDRSCUAKESSJALI-RMLZDERVSA-N
MW1356.48 g/mol
LogP7.50
Rot. Bonds33

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11147623) has the molecular formula C74H85NO23 and a molecular weight of 1356.48 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID11147623
Molecular FormulaC74H85NO23
Molecular Weight1356.48 g/mol
Exact Mass1355.55
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)O[C@@H]3COCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C74H85NO23/c1-47(76)75-62-58(91-49(3)78)37-74(73(82)83-6,97-66(62)64(93-51(5)80)61(92-50(4)79)46-86-48(2)77)98-67-63(81)59(44-84-38-52-25-13-7-14-26-52)94-72(69(67)88-41-55-31-19-10-20-32-55)96-65-60(45-85-39-53-27-15-8-16-28-53)95-71(90-43-57-35-23-12-24-36-57)70(89-42-56-33-21-11-22-34-56)68(65)87-40-54-29-17-9-18-30-54/h7-36,58-72,81H,37-46H2,1-6H3,(H,75,76)/t58-,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70+,71+,72-,74-/m0/s1
InChIKeyDRSCUAKESSJALI-RMLZDERVSA-N
XLogP7.50
TPSA282.36 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.48
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

(2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 45486855
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(4-phenylphenyl)methoxy]oxane-2-carboxylic acid
CID 53322630
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[2-(4-phenylphenyl)ethylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 25138849
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 25138850
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 25140314
(2R,4S,5R,6R)-6-[(1R,2R)-3-[(2,2-diphenylacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 25140458
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 25140599
sodium (2S,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-5-(carboxyamino)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R)-3-hydroxy-2-[(4-phenylphenyl)methoxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
CID 46232470
(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
CID 53317392
N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11147623) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)O[C@@H]3COCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is DRSCUAKESSJALI-RMLZDERVSA-N. The full InChI is InChI=1S/C74H85NO23/c1-47(76)75-62-58(91-49(3)78)37-74(73(82)83-6,97-66(62)64(93-51(5)80)61(92-50(4)79)46-86-48(2)77)98-67-63(81)59(44-84-38-52-25-13-7-14-26-52)94-72(69(67)88-41-55-31-19-10-20-32-55)96-65-60(45-85-39-53-27-15-8-16-28-53)95-71(90-43-57-35-23-12-24-36-57)70(89-42-56-33-21-11-22-34-56)68(65)87-40-54-29-17-9-18-30-54/h7-36,58-72,81H,37-46H2,1-6H3,(H,75,76)/t58-,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70+,71+,72-,74-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1356.48 g/mol, XLogP of 7.50, 33 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11147623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).