[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium

C88H158N4O29S2Y — CID 159601313

About [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium

[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium (PubChem CID 159601313) has the molecular formula C88H158N4O29S2Y and a molecular weight of 1889.27 g/mol. Its IUPAC name is [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium.

Molecular Properties

• Compound Name: [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium
• PubChem CID: 159601313
• Molecular Formula: C88H158N4O29S2Y
• Molecular Weight: 1889.27 g/mol
• Exact Mass: 1887.95
• IUPAC Name: [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium
• SMILES: CC1C(OCCCC(=O)CCCCCCCNC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCC(=O)CCSSCCCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1CO.[Y]
• InChI: InChI=1S/C68H123N3O24.C20H35NO5S2.Y/c1-47-58(80)61(83)51(44-72)93-64(47)89-38-20-27-50(75)26-14-8-5-13-19-37-71-67(86)92-43-25-34-68(4,32-23-41-87-56(78)30-15-9-6-11-17-35-69-54(76)28-21-39-90-65-48(2)59(81)62(84)52(45-73)94-65)33-24-42-88-57(79)31-16-10-7-12-18-36-70-55(77)29-22-40-91-66-49(3)60(82)63(85)53(46-74)95-66;1-3-17(23)10-12-28-27-11-6-8-18(24)7-4-5-9-20(25)21-14-19(26-2)13-16(21)15-22;/h47-49,51-53,58-66,72-74,80-85H,5-46H2,1-4H3,(H,69,76)(H,70,77)(H,71,86);16,19,22H,3-15H2,1-2H3;/t;16-,19+;/m.1./s1
• InChIKey: YZOVUPAIRPHQLK-FPOSXIACSA-N
• XLogP: 7.84
• TPSA: 487.56 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 70
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1889.27
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium?

The IUPAC name of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium (CID 159601313) is [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium.

What is the SMILES notation for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium?

The canonical SMILES for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium is CC1C(OCCCC(=O)CCCCCCCNC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCC(=O)CCSSCCCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1CO.[Y].

What is the InChIKey of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium?

The InChIKey is YZOVUPAIRPHQLK-FPOSXIACSA-N. The full InChI is InChI=1S/C68H123N3O24.C20H35NO5S2.Y/c1-47-58(80)61(83)51(44-72)93-64(47)89-38-20-27-50(75)26-14-8-5-13-19-37-71-67(86)92-43-25-34-68(4,32-23-41-87-56(78)30-15-9-6-11-17-35-69-54(76)28-21-39-90-65-48(2)59(81)62(84)52(45-73)94-65)33-24-42-88-57(79)31-16-10-7-12-18-36-70-55(77)29-22-40-91-66-49(3)60(82)63(85)53(46-74)95-66;1-3-17(23)10-12-28-27-11-6-8-18(24)7-4-5-9-20(25)21-14-19(26-2)13-16(21)15-22;/h47-49,51-53,58-66,72-74,80-85H,5-46H2,1-4H3,(H,69,76)(H,70,77)(H,71,86);16,19,22H,3-15H2,1-2H3;/t;16-,19+;/m.1./s1.

What are the key properties of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium?

[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium has a molecular weight of 1889.27 g/mol, XLogP of 7.84, 70 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-9-(3-oxopentyldisulfanyl)nonane-1,6-dione;yttrium is sourced from PubChem (CID 159601313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).