methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

C39H49N3O21 — CID 129180218

About methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 129180218) has the molecular formula C39H49N3O21 and a molecular weight of 895.82 g/mol. Its IUPAC name is methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 129180218
• Molecular Formula: C39H49N3O21
• Molecular Weight: 895.82 g/mol
• Exact Mass: 895.29
• IUPAC Name: methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCCOCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H49N3O21/c1-22(43)57-30-31(58-23(2)44)33(59-24(3)45)36(62-32(30)35(47)52-7)61-29-13-8-25(21-55-38(49)60-27-11-9-26(10-12-27)42(50)51)20-28(29)34(46)40-14-15-53-16-17-54-18-19-56-41-37(48)63-39(4,5)6/h8-13,20,30-33,36H,14-19,21H2,1-7H3,(H,40,46)(H,41,48)/t30-,31?,32-,33+,36?/m0/s1
• InChIKey: LOQWPUJYIAGNEB-XHMICCBMSA-N
• XLogP: 2.60
• TPSA: 297.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.82
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (CID 129180218) is methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCCOCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is LOQWPUJYIAGNEB-XHMICCBMSA-N. The full InChI is InChI=1S/C39H49N3O21/c1-22(43)57-30-31(58-23(2)44)33(59-24(3)45)36(62-32(30)35(47)52-7)61-29-13-8-25(21-55-38(49)60-27-11-9-26(10-12-27)42(50)51)20-28(29)34(46)40-14-15-53-16-17-54-18-19-56-41-37(48)63-39(4,5)6/h8-13,20,30-33,36H,14-19,21H2,1-7H3,(H,40,46)(H,41,48)/t30-,31?,32-,33+,36?/m0/s1.

What are the key properties of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 895.82 g/mol, XLogP of 2.60, 21 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 129180218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).