benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C83H140N8O41 — CID 56651964

About benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 56651964) has the molecular formula C83H140N8O41 and a molecular weight of 1906.05 g/mol. Its IUPAC name is benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 56651964
• Molecular Formula: C83H140N8O41
• Molecular Weight: 1906.05 g/mol
• Exact Mass: 1904.91
• IUPAC Name: benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)NCCCCCC(=O)OCc1ccccc1)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C83H140N8O41/c92-38-46-60(104)66(110)70(114)78(125-46)123-43-50-64(108)76(131-82-72(116)68(112)62(106)48(40-94)127-82)74(118)80(129-50)120-33-31-89-54(98)23-11-2-14-26-84-52(96)21-9-4-16-28-86-56(100)35-91(37-58(102)88-30-18-6-13-25-59(103)122-42-45-19-7-1-8-20-45)36-57(101)87-29-17-5-10-22-53(97)85-27-15-3-12-24-55(99)90-32-34-121-81-75(119)77(132-83-73(117)69(113)63(107)49(41-95)128-83)65(109)51(130-81)44-124-79-71(115)67(111)61(105)47(39-93)126-79/h1,7-8,19-20,46-51,60-83,92-95,104-119H,2-6,9-18,21-44H2,(H,84,96)(H,85,97)(H,86,100)(H,87,101)(H,88,102)(H,89,98)(H,90,99)/t46-,47-,48-,49-,50-,51-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+/m1/s1
• InChIKey: YPXPBQWJVWDHKK-MFKKZLCASA-N
• XLogP: -11.42
• TPSA: 748.60 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 42
• Rotatable Bonds: 60
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.05
LogP ≤ 5	-11.42
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 56651964) is benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)CC(=O)NCCCCCC(=O)OCc1ccccc1)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is YPXPBQWJVWDHKK-MFKKZLCASA-N. The full InChI is InChI=1S/C83H140N8O41/c92-38-46-60(104)66(110)70(114)78(125-46)123-43-50-64(108)76(131-82-72(116)68(112)62(106)48(40-94)127-82)74(118)80(129-50)120-33-31-89-54(98)23-11-2-14-26-84-52(96)21-9-4-16-28-86-56(100)35-91(37-58(102)88-30-18-6-13-25-59(103)122-42-45-19-7-1-8-20-45)36-57(101)87-29-17-5-10-22-53(97)85-27-15-3-12-24-55(99)90-32-34-121-81-75(119)77(132-83-73(117)69(113)63(107)49(41-95)128-83)65(109)51(130-81)44-124-79-71(115)67(111)61(105)47(39-93)126-79/h1,7-8,19-20,46-51,60-83,92-95,104-119H,2-6,9-18,21-44H2,(H,84,96)(H,85,97)(H,86,100)(H,87,101)(H,88,102)(H,89,98)(H,90,99)/t46-,47-,48-,49-,50-,51-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+/m1/s1.

What are the key properties of benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1906.05 g/mol, XLogP of -11.42, 60 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[2-[[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 56651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).