[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

C46H42O14S — CID 71490751

About [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 71490751) has the molecular formula C46H42O14S and a molecular weight of 850.90 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 71490751
• Molecular Formula: C46H42O14S
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.23
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@H](OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H42O14S/c47-35-33(57-46(37(49)36(35)48)61-32-24-14-5-15-25-32)26-55-45-40(60-44(53)31-22-12-4-13-23-31)39(59-43(52)30-20-10-3-11-21-30)38(58-42(51)29-18-8-2-9-19-29)34(56-45)27-54-41(50)28-16-6-1-7-17-28/h1-25,33-40,45-49H,26-27H2/t33-,34-,35-,36+,37+,38-,39+,40+,45+,46-/m1/s1
• InChIKey: VWJSXKMZXQZMCA-FSMYMYBBSA-N
• XLogP: 4.86
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 71490751) is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The InChIKey is VWJSXKMZXQZMCA-FSMYMYBBSA-N. The full InChI is InChI=1S/C46H42O14S/c47-35-33(57-46(37(49)36(35)48)61-32-24-14-5-15-25-32)26-55-45-40(60-44(53)31-22-12-4-13-23-31)39(59-43(52)30-20-10-3-11-21-30)38(58-42(51)29-18-8-2-9-19-29)34(56-45)27-54-41(50)28-16-6-1-7-17-28/h1-25,33-40,45-49H,26-27H2/t33-,34-,35-,36+,37+,38-,39+,40+,45+,46-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 850.90 g/mol, XLogP of 4.86, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 71490751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).