[(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate

C89H96N2O28 — CID 90392174

About [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate

[(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 90392174) has the molecular formula C89H96N2O28 and a molecular weight of 1641.73 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 90392174
• Molecular Formula: C89H96N2O28
• Molecular Weight: 1641.73 g/mol
• Exact Mass: 1640.61
• IUPAC Name: [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)O[C@H](OCCOCCOCCNC(=O)CCOCCOCCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C89H96N2O28/c1-63(113-83(97)67-32-16-5-17-33-67)72(60-110-80(94)64-26-10-2-11-27-64)115-88(74(114-84(98)68-34-18-6-19-35-68)62-112-82(96)66-30-14-4-15-31-66)108-58-56-106-54-52-104-48-44-90-75(92)42-46-102-50-51-103-47-43-76(93)91-45-49-105-53-55-107-57-59-109-89-79(119-87(101)71-40-24-9-25-41-71)78(118-86(100)70-38-22-8-23-39-70)77(117-85(99)69-36-20-7-21-37-69)73(116-89)61-111-81(95)65-28-12-3-13-29-65/h2-41,63,72-74,77-79,88-89H,42-62H2,1H3,(H,90,92)(H,91,93)/t63-,72?,73?,74+,77+,78?,79?,88-,89-/m0/s1
• InChIKey: WLHJBUVAHBPNGA-WGEVDHTCSA-N
• XLogP: 9.29
• TPSA: 360.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 52
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.73
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate (CID 90392174) is [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate is C[C@H](OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)O[C@H](OCCOCCOCCNC(=O)CCOCCOCCC(=O)NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.

What is the InChIKey of [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?

The InChIKey is WLHJBUVAHBPNGA-WGEVDHTCSA-N. The full InChI is InChI=1S/C89H96N2O28/c1-63(113-83(97)67-32-16-5-17-33-67)72(60-110-80(94)64-26-10-2-11-27-64)115-88(74(114-84(98)68-34-18-6-19-35-68)62-112-82(96)66-30-14-4-15-31-66)108-58-56-106-54-52-104-48-44-90-75(92)42-46-102-50-51-103-47-43-76(93)91-45-49-105-53-55-107-57-59-109-89-79(119-87(101)71-40-24-9-25-41-71)78(118-86(100)70-38-22-8-23-39-70)77(117-85(99)69-36-20-7-21-37-69)73(116-89)61-111-81(95)65-28-12-3-13-29-65/h2-41,63,72-74,77-79,88-89H,42-62H2,1H3,(H,90,92)(H,91,93)/t63-,72?,73?,74+,77+,78?,79?,88-,89-/m0/s1.

What are the key properties of [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?

[(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1641.73 g/mol, XLogP of 9.29, 52 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-tribenzoyloxy-6-[2-[2-[2-[3-[2-[3-[2-[2-[2-[(1S,2R)-2,3-dibenzoyloxy-1-[(3S)-1,3-dibenzoyloxybutan-2-yl]oxypropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 90392174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).