[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate

C58H55NO18 — CID 59921539

About [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate

[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate (PubChem CID 59921539) has the molecular formula C58H55NO18 and a molecular weight of 1054.07 g/mol. Its IUPAC name is [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 59921539
• Molecular Formula: C58H55NO18
• Molecular Weight: 1054.07 g/mol
• Exact Mass: 1053.34
• IUPAC Name: [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
• SMILES: O=C(NCCCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](O)[C@H](O)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C58H55NO18/c60-45-43(35-69-51(62)38-22-9-2-10-23-38)72-57(48(46(45)61)74-53(64)40-26-13-4-14-27-40)77-47-44(36-70-52(63)39-24-11-3-12-25-39)73-56(68-33-19-32-59-58(67)71-34-37-20-7-1-8-21-37)50(76-55(66)42-30-17-6-18-31-42)49(47)75-54(65)41-28-15-5-16-29-41/h1-18,20-31,43-50,56-57,60-61H,19,32-36H2,(H,59,67)/t43?,44-,45+,46+,47-,48?,49?,50?,56+,57+/m1/s1
• InChIKey: ZDWPUSCLTNWYHS-WVAYTDGVSA-N
• XLogP: 6.27
• TPSA: 247.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.07
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate (CID 59921539) is [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate is O=C(NCCCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](O)[C@H](O)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)OCc1ccccc1.

What is the InChIKey of [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?

The InChIKey is ZDWPUSCLTNWYHS-WVAYTDGVSA-N. The full InChI is InChI=1S/C58H55NO18/c60-45-43(35-69-51(62)38-22-9-2-10-23-38)72-57(48(46(45)61)74-53(64)40-26-13-4-14-27-40)77-47-44(36-70-52(63)39-24-11-3-12-25-39)73-56(68-33-19-32-59-58(67)71-34-37-20-7-1-8-21-37)50(76-55(66)42-30-17-6-18-31-42)49(47)75-54(65)41-28-15-5-16-29-41/h1-18,20-31,43-50,56-57,60-61H,19,32-36H2,(H,59,67)/t43?,44-,45+,46+,47-,48?,49?,50?,56+,57+/m1/s1.

What are the key properties of [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate?

[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1054.07 g/mol, XLogP of 6.27, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 59921539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).