methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C52H55Cl3N4O23 — CID 177483365

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(=O)c2ccc(Cl)cc2)[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)OC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C52H55Cl3N4O23/c1-25(60)57-40-36(75-27(3)62)22-52(50(69)71-7,82-44(40)42(77-29(5)64)38(76-28(4)63)23-73-26(2)61)74-24-39(79-47(66)31-11-17-34(54)18-12-31)43(80-48(67)32-13-19-35(55)20-14-32)45-41(58-59-56)37(21-51(72-8,81-45)49(68)70-6)78-46(65)30-9-15-33(53)16-10-30/h9-20,36-45H,21-24H2,1-8H3,(H,57,60)/t36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,51+,52+/m0/s1
InChIKeyIHKCPMNTGKUVID-XEUVWQOBSA-N
MW1210.38 g/mol
LogP5.14
Rot. Bonds23

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 177483365) has the molecular formula C52H55Cl3N4O23 and a molecular weight of 1210.38 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID177483365
Molecular FormulaC52H55Cl3N4O23
Molecular Weight1210.38 g/mol
Exact Mass1208.23
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(=O)c2ccc(Cl)cc2)[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)OC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C52H55Cl3N4O23/c1-25(60)57-40-36(75-27(3)62)22-52(50(69)71-7,82-44(40)42(77-29(5)64)38(76-28(4)63)23-73-26(2)61)74-24-39(79-47(66)31-11-17-34(54)18-12-31)43(80-48(67)32-13-19-35(55)20-14-32)45-41(58-59-56)37(21-51(72-8,81-45)49(68)70-6)78-46(65)30-9-15-33(53)16-10-30/h9-20,36-45H,21-24H2,1-8H3,(H,57,60)/t36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,51+,52+/m0/s1
InChIKeyIHKCPMNTGKUVID-XEUVWQOBSA-N
XLogP5.14
TPSA351.48 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-3-azido-6-methoxycarbonyl-6-(4-methylphenyl)sulfanyloxan-2-yl]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101122347
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10372000
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15336064
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101362491
methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101019835
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10698626
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 177483365) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OC)C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(=O)c2ccc(Cl)cc2)[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)OC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is IHKCPMNTGKUVID-XEUVWQOBSA-N. The full InChI is InChI=1S/C52H55Cl3N4O23/c1-25(60)57-40-36(75-27(3)62)22-52(50(69)71-7,82-44(40)42(77-29(5)64)38(76-28(4)63)23-73-26(2)61)74-24-39(79-47(66)31-11-17-34(54)18-12-31)43(80-48(67)32-13-19-35(55)20-14-32)45-41(58-59-56)37(21-51(72-8,81-45)49(68)70-6)78-46(65)30-9-15-33(53)16-10-30/h9-20,36-45H,21-24H2,1-8H3,(H,57,60)/t36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,51+,52+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1210.38 g/mol, XLogP of 5.14, 23 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 177483365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).