[(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol

C121H182BrClN18O46 — CID 158455471

About [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol

[(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol (PubChem CID 158455471) has the molecular formula C121H182BrClN18O46 and a molecular weight of 2740.22 g/mol. Its IUPAC name is [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol
• PubChem CID: 158455471
• Molecular Formula: C121H182BrClN18O46
• Molecular Weight: 2740.22 g/mol
• Exact Mass: 2737.13
• IUPAC Name: [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol
• SMILES: C#CCBr.C#CCOC(COCC)COCC.CC1C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(CN=[N+]=[N-])O[C@@H]1O[C@H]1OC(CN=[N+]=[N-])[C@@H](C)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CCO.CCOCC(COCC)OCc1cn(CC2O[C@H](O[C@H]3OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1.CCOCC(COCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCC)COCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1.CCOCC(O)COCC.ClCC1CO1
• InChI: InChI=1S/C42H40N6O11.C32H56N6O15.C22H38N6O12.C10H18O3.C7H16O3.C3H3Br.C3H5ClO.C2H6O/c1-25-31(23-45-47-43)53-42(36(58-40(52)30-21-13-6-14-22-30)33(25)55-37(49)27-15-7-3-8-16-27)59-41-26(2)34(56-38(50)28-17-9-4-10-18-28)35(32(54-41)24-46-48-44)57-39(51)29-19-11-5-12-20-29;1-5-45-15-21(16-46-6-2)49-13-19-9-37(35-33-19)11-23-25(39)27(41)29(43)31(51-23)53-32-30(44)28(42)26(40)24(52-32)12-38-10-20(34-36-38)14-50-22(17-47-7-3)18-48-8-4;1-3-35-9-12(10-36-4-2)37-8-11-6-28(27-25-11)7-14-16(30)18(32)20(34)22(39-14)40-21-19(33)17(31)15(29)13(38-21)5-24-26-23;1-4-7-13-10(8-11-5-2)9-12-6-3;1-3-9-5-7(8)6-10-4-2;1-2-3-4;4-1-3-2-5-3;1-2-3/h3-22,25-26,31-36,41-42H,23-24H2,1-2H3;9-10,21-32,39-44H,5-8,11-18H2,1-4H3;6,12-22,29-34H,3-5,7-10H2,1-2H3;1,10H,5-9H2,2-3H3;7-8H,3-6H2,1-2H3;1H,3H2;3H,1-2H2;3H,2H2,1H3/t25-,26?,31?,32?,33+,34?,35-,36?,41-,42-;23?,24?,25-,26-,27+,28?,29?,30?,31-,32-;13?,14?,15-,16-,17+,18?,19?,20?,21-,22-;;;;;/m111...../s1
• InChIKey: HENBFGAOBDFLGG-OOLPXJBXSA-N
• XLogP: 4.68
• TPSA: 851.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 58
• Rotatable Bonds: 68
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.22
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol?

The IUPAC name of [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol (CID 158455471) is [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol.

What is the SMILES notation for [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol?

The canonical SMILES for [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol is C#CCBr.C#CCOC(COCC)COCC.CC1C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(CN=[N+]=[N-])O[C@@H]1O[C@H]1OC(CN=[N+]=[N-])[C@@H](C)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CCO.CCOCC(COCC)OCc1cn(CC2O[C@H](O[C@H]3OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1.CCOCC(COCC)OCc1cn(CC2O[C@H](O[C@H]3OC(Cn4cc(COC(COCC)COCC)nn4)[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1.CCOCC(O)COCC.ClCC1CO1.

What is the InChIKey of [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol?

The InChIKey is HENBFGAOBDFLGG-OOLPXJBXSA-N. The full InChI is InChI=1S/C42H40N6O11.C32H56N6O15.C22H38N6O12.C10H18O3.C7H16O3.C3H3Br.C3H5ClO.C2H6O/c1-25-31(23-45-47-43)53-42(36(58-40(52)30-21-13-6-14-22-30)33(25)55-37(49)27-15-7-3-8-16-27)59-41-26(2)34(56-38(50)28-17-9-4-10-18-28)35(32(54-41)24-46-48-44)57-39(51)29-19-11-5-12-20-29;1-5-45-15-21(16-46-6-2)49-13-19-9-37(35-33-19)11-23-25(39)27(41)29(43)31(51-23)53-32-30(44)28(42)26(40)24(52-32)12-38-10-20(34-36-38)14-50-22(17-47-7-3)18-48-8-4;1-3-35-9-12(10-36-4-2)37-8-11-6-28(27-25-11)7-14-16(30)18(32)20(34)22(39-14)40-21-19(33)17(31)15(29)13(38-21)5-24-26-23;1-4-7-13-10(8-11-5-2)9-12-6-3;1-3-9-5-7(8)6-10-4-2;1-2-3-4;4-1-3-2-5-3;1-2-3/h3-22,25-26,31-36,41-42H,23-24H2,1-2H3;9-10,21-32,39-44H,5-8,11-18H2,1-4H3;6,12-22,29-34H,3-5,7-10H2,1-2H3;1,10H,5-9H2,2-3H3;7-8H,3-6H2,1-2H3;1H,3H2;3H,1-2H2;3H,2H2,1H3/t25-,26?,31?,32?,33+,34?,35-,36?,41-,42-;23?,24?,25-,26-,27+,28?,29?,30?,31-,32-;13?,14?,15-,16-,17+,18?,19?,20?,21-,22-;;;;;/m111...../s1.

What are the key properties of [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol?

[(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol has a molecular weight of 2740.22 g/mol, XLogP of 4.68, 68 rotatable bonds, 14 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxy-5-benzoyloxy-3-methyloxan-4-yl] benzoate;(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;3-bromoprop-1-yne;2-(chloromethyl)oxirane;1,3-diethoxypropan-2-ol;(3S,6R)-2-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-diethoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol;1,3-diethoxy-2-prop-2-ynoxypropane;ethanol is sourced from PubChem (CID 158455471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).