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

C34H50N2O17 — CID 170982549

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate (PubChem CID 170982549) has the molecular formula C34H50N2O17 and a molecular weight of 758.77 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 170982549
• Molecular Formula: C34H50N2O17
• Molecular Weight: 758.77 g/mol
• Exact Mass: 758.31
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H50N2O17/c1-20(38)48-26-27(49-21(2)39)29(50-22(3)40)32(52-28(26)31(42)44-7)51-25-9-8-23(19-37)18-24(25)30(41)35-10-12-45-14-16-47-17-15-46-13-11-36-33(43)53-34(4,5)6/h8-9,18,26-29,32,37H,10-17,19H2,1-7H3,(H,35,41)(H,36,43)/t26-,27-,28-,29+,32+/m0/s1
• InChIKey: BKUKWDCLBZLTNG-BAVNHPSISA-N
• XLogP: 0.56
• TPSA: 239.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.77
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate (CID 170982549) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCOCCOCCOCCNC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is BKUKWDCLBZLTNG-BAVNHPSISA-N. The full InChI is InChI=1S/C34H50N2O17/c1-20(38)48-26-27(49-21(2)39)29(50-22(3)40)32(52-28(26)31(42)44-7)51-25-9-8-23(19-37)18-24(25)30(41)35-10-12-45-14-16-47-17-15-46-13-11-36-33(43)53-34(4,5)6/h8-9,18,26-29,32,37H,10-17,19H2,1-7H3,(H,35,41)(H,36,43)/t26-,27-,28-,29+,32+/m0/s1.

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate has a molecular weight of 758.77 g/mol, XLogP of 0.56, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 170982549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).