[(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

C79H122N4O24 — CID 157152372

About [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

[(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 157152372) has the molecular formula C79H122N4O24 and a molecular weight of 1511.85 g/mol. Its IUPAC name is [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
• PubChem CID: 157152372
• Molecular Formula: C79H122N4O24
• Molecular Weight: 1511.85 g/mol
• Exact Mass: 1510.84
• IUPAC Name: [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
• SMILES: CC1[C@@H](OCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2C)COCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2C)OC(COC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C79H122N4O24/c1-55-58(4)67(49-102-73(87)64-19-13-10-14-20-64)105-76(61(55)7)99-46-43-93-40-37-90-34-28-81-70(84)25-31-96-52-79(80,53-97-32-26-71(85)82-29-35-91-38-41-94-44-47-100-77-62(8)56(2)59(5)68(106-77)50-103-74(88)65-21-15-11-16-22-65)54-98-33-27-72(86)83-30-36-92-39-42-95-45-48-101-78-63(9)57(3)60(6)69(107-78)51-104-75(89)66-23-17-12-18-24-66/h10-24,55-63,67-69,76-78H,25-54,80H2,1-9H3,(H,81,84)(H,82,85)(H,83,86)/t55-,56-,57-,58-,59-,60-,61?,62?,63?,67?,68?,69?,76-,77-,78-,79?/m0/s1
• InChIKey: KROCVMSGEVTVNT-RQWRFMCCSA-N
• XLogP: 6.87
• TPSA: 330.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.85
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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 [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 157152372) is [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is CC1[C@@H](OCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2C)COCCC(=O)NCCOCCOCCO[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2C)OC(COC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.

What is the InChIKey of [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The InChIKey is KROCVMSGEVTVNT-RQWRFMCCSA-N. The full InChI is InChI=1S/C79H122N4O24/c1-55-58(4)67(49-102-73(87)64-19-13-10-14-20-64)105-76(61(55)7)99-46-43-93-40-37-90-34-28-81-70(84)25-31-96-52-79(80,53-97-32-26-71(85)82-29-35-91-38-41-94-44-47-100-77-62(8)56(2)59(5)68(106-77)50-103-74(88)65-21-15-11-16-22-65)54-98-33-27-72(86)83-30-36-92-39-42-95-45-48-101-78-63(9)57(3)60(6)69(107-78)51-104-75(89)66-23-17-12-18-24-66/h10-24,55-63,67-69,76-78H,25-54,80H2,1-9H3,(H,81,84)(H,82,85)(H,83,86)/t55-,56-,57-,58-,59-,60-,61?,62?,63?,67?,68?,69?,76-,77-,78-,79?/m0/s1.

What are the key properties of [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

[(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 1511.85 g/mol, XLogP of 6.87, 54 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 157152372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).