benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C44H55NO17 — CID 10605647

About benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10605647) has the molecular formula C44H55NO17 and a molecular weight of 869.91 g/mol. Its IUPAC name is benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 10605647
• Molecular Formula: C44H55NO17
• Molecular Weight: 869.91 g/mol
• Exact Mass: 869.35
• IUPAC Name: benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H]2C=C[C@H](Cc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C44H55NO17/c1-25(46)53-23-36-35(60-42-40(58-29(5)50)39(57-28(4)49)38(56-27(3)48)37(61-42)24-54-26(2)47)19-18-33(59-36)20-30-14-16-31(17-15-30)21-34(45-43(52)62-44(6,7)8)41(51)55-22-32-12-10-9-11-13-32/h9-19,33-40,42H,20-24H2,1-8H3,(H,45,52)/t33-,34+,35+,36-,37-,38-,39+,40-,42+/m1/s1
• InChIKey: QSBKZNUFVGVMRR-KMXILLPJSA-N
• XLogP: 3.76
• TPSA: 223.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.91
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10605647) is benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(=O)OC[C@H]1O[C@H](O[C@H]2C=C[C@H](Cc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is QSBKZNUFVGVMRR-KMXILLPJSA-N. The full InChI is InChI=1S/C44H55NO17/c1-25(46)53-23-36-35(60-42-40(58-29(5)50)39(57-28(4)49)38(56-27(3)48)37(61-42)24-54-26(2)47)19-18-33(59-36)20-30-14-16-31(17-15-30)21-34(45-43(52)62-44(6,7)8)41(51)55-22-32-12-10-9-11-13-32/h9-19,33-40,42H,20-24H2,1-8H3,(H,45,52)/t33-,34+,35+,36-,37-,38-,39+,40-,42+/m1/s1.

What are the key properties of benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 869.91 g/mol, XLogP of 3.76, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[4-[[(2R,3S,6S)-2-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10605647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).