methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C73H98N4O21 — CID 56954526

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H](CO[C@@]2(C(=O)OC)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)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C73H98N4O21/c1-9-10-11-12-13-14-15-16-17-18-31-40-60(87-42-55-32-23-19-24-33-55)65(88-43-56-34-25-20-26-35-56)59(76-77-74)46-91-71-70(96-54(7)83)69(90-45-58-38-29-22-30-39-58)66(89-44-57-36-27-21-28-37-57)63(97-71)48-92-73(72(84)85-8)41-61(93-51(4)80)64(75-49(2)78)68(98-73)67(95-53(6)82)62(94-52(5)81)47-86-50(3)79/h19-30,32-39,59-71H,9-18,31,40-48H2,1-8H3,(H,75,78)/t59-,60+,61-,62+,63+,64+,65-,66+,67+,68+,69-,70+,71+,73-/m0/s1
InChIKeyAQCIGDWHHNWACK-SHOAYVMTSA-N
MW1367.59 g/mol
LogP10.92
Rot. Bonds43

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 56954526) has the molecular formula C73H98N4O21 and a molecular weight of 1367.59 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID56954526
Molecular FormulaC73H98N4O21
Molecular Weight1367.59 g/mol
Exact Mass1366.67
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H](CO[C@@]2(C(=O)OC)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)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C73H98N4O21/c1-9-10-11-12-13-14-15-16-17-18-31-40-60(87-42-55-32-23-19-24-33-55)65(88-43-56-34-25-20-26-35-56)59(76-77-74)46-91-71-70(96-54(7)83)69(90-45-58-38-29-22-30-39-58)66(89-44-57-36-27-21-28-37-57)63(97-71)48-92-73(72(84)85-8)41-61(93-51(4)80)64(75-49(2)78)68(98-73)67(95-53(6)82)62(94-52(5)81)47-86-50(3)79/h19-30,32-39,59-71H,9-18,31,40-48H2,1-8H3,(H,75,78)/t59-,60+,61-,62+,63+,64+,65-,66+,67+,68+,69-,70+,71+,73-/m0/s1
InChIKeyAQCIGDWHHNWACK-SHOAYVMTSA-N
XLogP10.92
TPSA309.50 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.59
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 100993972
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101469264
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102480872
methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 89469364
[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24749192
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium
CID 177385132
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10372000
(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
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11051316
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 170901503

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-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,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 56954526) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-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,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-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,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H](CO[C@@]2(C(=O)OC)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)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)N=[N+]=[N-].
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is AQCIGDWHHNWACK-SHOAYVMTSA-N. The full InChI is InChI=1S/C73H98N4O21/c1-9-10-11-12-13-14-15-16-17-18-31-40-60(87-42-55-32-23-19-24-33-55)65(88-43-56-34-25-20-26-35-56)59(76-77-74)46-91-71-70(96-54(7)83)69(90-45-58-38-29-22-30-39-58)66(89-44-57-36-27-21-28-37-57)63(97-71)48-92-73(72(84)85-8)41-61(93-51(4)80)64(75-49(2)78)68(98-73)67(95-53(6)82)62(94-52(5)81)47-86-50(3)79/h19-30,32-39,59-71H,9-18,31,40-48H2,1-8H3,(H,75,78)/t59-,60+,61-,62+,63+,64+,65-,66+,67+,68+,69-,70+,71+,73-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1367.59 g/mol, XLogP of 10.92, 43 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 56954526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).