methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate

C70H86N8O30 — CID 100982280

IUPACmethyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OO[C@H]1O[C@H](COC(C)=O)[C@@H](OCC(=O)NCCNC(=O)CO[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H](OO[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(C)=O)[C@H](OC)O[C@H]3C(=O)OC)O[C@@H]2COC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C70H86N8O30/c1-39(79)91-35-47-53(55(93-31-43-21-13-9-14-22-43)51(75-77-71)67(101-47)107-105-59-57(95-33-45-25-17-11-18-26-45)63(99-41(3)81)69(89-7)103-61(59)65(85)87-5)97-37-49(83)73-29-30-74-50(84)38-98-54-48(36-92-40(2)80)102-68(52(76-78-72)56(54)94-32-44-23-15-10-16-24-44)108-106-60-58(96-34-46-27-19-12-20-28-46)64(100-42(4)82)70(90-8)104-62(60)66(86)88-6/h9-28,47-48,51-64,67-70H,29-38H2,1-8H3,(H,73,83)(H,74,84)/t47-,48-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,67-,68-,69-,70-/m1/s1
InChIKeyRBYKZMZJKOZRBK-WCWDSNSQSA-N
MW1519.48 g/mol
LogP3.85
Rot. Bonds39

About methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 100982280) has the molecular formula C70H86N8O30 and a molecular weight of 1519.48 g/mol. Its IUPAC name is methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID100982280
Molecular FormulaC70H86N8O30
Molecular Weight1519.48 g/mol
Exact Mass1518.54
IUPAC Namemethyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OO[C@H]1O[C@H](COC(C)=O)[C@@H](OCC(=O)NCCNC(=O)CO[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H](OO[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(C)=O)[C@H](OC)O[C@H]3C(=O)OC)O[C@@H]2COC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C70H86N8O30/c1-39(79)91-35-47-53(55(93-31-43-21-13-9-14-22-43)51(75-77-71)67(101-47)107-105-59-57(95-33-45-25-17-11-18-26-45)63(99-41(3)81)69(89-7)103-61(59)65(85)87-5)97-37-49(83)73-29-30-74-50(84)38-98-54-48(36-92-40(2)80)102-68(52(76-78-72)56(54)94-32-44-23-15-10-16-24-44)108-106-60-58(96-34-46-27-19-12-20-28-46)64(100-42(4)82)70(90-8)104-62(60)66(86)88-6/h9-28,47-48,51-64,67-70H,29-38H2,1-8H3,(H,73,83)(H,74,84)/t47-,48-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,67-,68-,69-,70-/m1/s1
InChIKeyRBYKZMZJKOZRBK-WCWDSNSQSA-N
XLogP3.85
TPSA461.20 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

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 (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
CID 54576605
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 156597179
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(1S,2R,3S,4S,5R,6S)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 23251062
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate (CID 100982280) is methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OO[C@H]1O[C@H](COC(C)=O)[C@@H](OCC(=O)NCCNC(=O)CO[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H](OO[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(C)=O)[C@H](OC)O[C@H]3C(=O)OC)O[C@@H]2COC(C)=O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is RBYKZMZJKOZRBK-WCWDSNSQSA-N. The full InChI is InChI=1S/C70H86N8O30/c1-39(79)91-35-47-53(55(93-31-43-21-13-9-14-22-43)51(75-77-71)67(101-47)107-105-59-57(95-33-45-25-17-11-18-26-45)63(99-41(3)81)69(89-7)103-61(59)65(85)87-5)97-37-49(83)73-29-30-74-50(84)38-98-54-48(36-92-40(2)80)102-68(52(76-78-72)56(54)94-32-44-23-15-10-16-24-44)108-106-60-58(96-34-46-27-19-12-20-28-46)64(100-42(4)82)70(90-8)104-62(60)66(86)88-6/h9-28,47-48,51-64,67-70H,29-38H2,1-8H3,(H,73,83)(H,74,84)/t47-,48-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,67-,68-,69-,70-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1519.48 g/mol, XLogP of 3.85, 39 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 100982280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).