6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid

C88H155N9O50 — CID 171563899

About 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid

6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 171563899) has the molecular formula C88H155N9O50 and a molecular weight of 2139.22 g/mol. Its IUPAC name is 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 171563899
• Molecular Formula: C88H155N9O50
• Molecular Weight: 2139.22 g/mol
• Exact Mass: 2137.99
• IUPAC Name: 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)[C@@H](CCCCNC(=O)CCCCC(=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)NC(=O)CN(CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C88H155N9O50/c98-37-45-60(113)67(120)73(126)82(140-45)135-30-25-96(26-31-136-83-74(127)68(121)61(114)46(38-99)141-83)57(109)17-4-1-10-20-90-54(106)34-95(35-55(107)91-21-11-2-5-18-58(110)97(27-32-137-84-75(128)69(122)62(115)47(39-100)142-84)28-33-138-85-76(129)70(123)63(116)48(40-101)143-85)36-56(108)94-44(81(133)93-23-12-3-6-19-59(111)112)14-9-13-22-89-52(104)15-7-8-16-53(105)92-24-29-134-87-79(132)80(147-88-78(131)72(125)65(118)50(42-103)145-88)66(119)51(146-87)43-139-86-77(130)71(124)64(117)49(41-102)144-86/h44-51,60-80,82-88,98-103,113-132H,1-43H2,(H,89,104)(H,90,106)(H,91,107)(H,92,105)(H,93,133)(H,94,108)(H,111,112)/t44-,45-,46-,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+,82+,83+,84+,85+,86+,87-,88-/m1/s1
• InChIKey: FESMUIOWJGZUKX-PACFRTGXSA-N
• XLogP: -17.76
• TPSA: 910.96 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 50
• Rotatable Bonds: 67
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.22
LogP ≤ 5	-17.76
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 171563899) is 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)[C@@H](CCCCNC(=O)CCCCC(=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)NC(=O)CN(CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is FESMUIOWJGZUKX-PACFRTGXSA-N. The full InChI is InChI=1S/C88H155N9O50/c98-37-45-60(113)67(120)73(126)82(140-45)135-30-25-96(26-31-136-83-74(127)68(121)61(114)46(38-99)141-83)57(109)17-4-1-10-20-90-54(106)34-95(35-55(107)91-21-11-2-5-18-58(110)97(27-32-137-84-75(128)69(122)62(115)47(39-100)142-84)28-33-138-85-76(129)70(123)63(116)48(40-101)143-85)36-56(108)94-44(81(133)93-23-12-3-6-19-59(111)112)14-9-13-22-89-52(104)15-7-8-16-53(105)92-24-29-134-87-79(132)80(147-88-78(131)72(125)65(118)50(42-103)145-88)66(119)51(146-87)43-139-86-77(130)71(124)64(117)49(41-102)144-86/h44-51,60-80,82-88,98-103,113-132H,1-43H2,(H,89,104)(H,90,106)(H,91,107)(H,92,105)(H,93,133)(H,94,108)(H,111,112)/t44-,45-,46-,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+,82+,83+,84+,85+,86+,87-,88-/m1/s1.

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

6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 2139.22 g/mol, XLogP of -17.76, 67 rotatable bonds, 33 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R)-2-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]-6-[[6-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 171563899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).