benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate

C75H108N6O23 — CID 167549473

About benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate

benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate (PubChem CID 167549473) has the molecular formula C75H108N6O23 and a molecular weight of 1461.71 g/mol. Its IUPAC name is benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate.

Molecular Properties

• Compound Name: benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
• PubChem CID: 167549473
• Molecular Formula: C75H108N6O23
• Molecular Weight: 1461.71 g/mol
• Exact Mass: 1460.75
• IUPAC Name: benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
• SMILES: CC(=O)O[C@@H]1C(COCCCC(=O)NCCNC(=O)COc2cc(C(=O)OCc3ccccc3)cc(-c3cc(OCC(=O)NCCNC(=O)CCCOC4O[C@@H](C)C(C)[C@H](C)[C@@H]4OC(C)=O)cc(OCC(=O)NCCNC(=O)CCCOC4O[C@@H](C)C(C)[C@H](C)[C@@H]4OC(C)=O)c3)c2)O[C@@H](C)C(C)[C@@H]1C
• InChI: InChI=1S/C75H108N6O23/c1-44-47(4)70(102-53(10)82)63(99-50(44)7)40-92-30-16-21-64(85)76-24-27-79-67(88)41-95-60-34-57(33-59(37-60)73(91)98-39-56-19-14-13-15-20-56)58-35-61(96-42-68(89)80-28-25-77-65(86)22-17-31-93-74-71(103-54(11)83)48(5)45(2)51(8)100-74)38-62(36-58)97-43-69(90)81-29-26-78-66(87)23-18-32-94-75-72(104-55(12)84)49(6)46(3)52(9)101-75/h13-15,19-20,33-38,44-52,63,70-72,74-75H,16-18,21-32,39-43H2,1-12H3,(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,80,89)(H,81,90)/t44?,45?,46?,47-,48-,49-,50-,51-,52-,63?,70-,71-,72-,74?,75?/m0/s1
• InChIKey: CFKYEGSBAYBBIR-ONMVCBRISA-N
• XLogP: 5.82
• TPSA: 362.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?

The IUPAC name of benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate (CID 167549473) is benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate.

What is the SMILES notation for benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?

The canonical SMILES for benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate is CC(=O)O[C@@H]1C(COCCCC(=O)NCCNC(=O)COc2cc(C(=O)OCc3ccccc3)cc(-c3cc(OCC(=O)NCCNC(=O)CCCOC4O[C@@H](C)C(C)[C@H](C)[C@@H]4OC(C)=O)cc(OCC(=O)NCCNC(=O)CCCOC4O[C@@H](C)C(C)[C@H](C)[C@@H]4OC(C)=O)c3)c2)O[C@@H](C)C(C)[C@@H]1C.

What is the InChIKey of benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?

The InChIKey is CFKYEGSBAYBBIR-ONMVCBRISA-N. The full InChI is InChI=1S/C75H108N6O23/c1-44-47(4)70(102-53(10)82)63(99-50(44)7)40-92-30-16-21-64(85)76-24-27-79-67(88)41-95-60-34-57(33-59(37-60)73(91)98-39-56-19-14-13-15-20-56)58-35-61(96-42-68(89)80-28-25-77-65(86)22-17-31-93-74-71(103-54(11)83)48(5)45(2)51(8)100-74)38-62(36-58)97-43-69(90)81-29-26-78-66(87)23-18-32-94-75-72(104-55(12)84)49(6)46(3)52(9)101-75/h13-15,19-20,33-38,44-52,63,70-72,74-75H,16-18,21-32,39-43H2,1-12H3,(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,80,89)(H,81,90)/t44?,45?,46?,47-,48-,49-,50-,51-,52-,63?,70-,71-,72-,74?,75?/m0/s1.

What are the key properties of benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate?

benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate has a molecular weight of 1461.71 g/mol, XLogP of 5.82, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate is sourced from PubChem (CID 167549473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).