[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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

C84H148N4O29 — CID 158111997

IUPAC[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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
SMILESCOC[C@H]1C[C@H](OC)CC1C(=O)CCCCC(=O)CCC(=O)NC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C84H148N4O29/c1-57-74(100)77(103)66(53-89)115-80(57)111-45-23-31-61(92)29-15-9-6-14-22-44-87-83(106)114-50-28-41-84(88-71(97)38-37-62(93)30-18-19-32-65(94)64-52-63(108-5)51-60(64)56-107-4,39-26-48-109-72(98)35-16-10-7-12-20-42-85-69(95)33-24-46-112-81-58(2)75(101)78(104)67(54-90)116-81)40-27-49-110-73(99)36-17-11-8-13-21-43-86-70(96)34-25-47-113-82-59(3)76(102)79(105)68(55-91)117-82/h57-60,63-64,66-68,74-82,89-91,100-105H,6-56H2,1-5H3,(H,85,95)(H,86,96)(H,87,106)(H,88,97)/t57?,58?,59?,60-,63+,64?,66?,67?,68?,74?,75?,76?,77?,78?,79?,80?,81?,82?,84?/m1/s1
InChIKeyHIJHCSJPZKXBGZ-KUTQHESBSA-N
MW1678.11 g/mol
LogP5.60
Rot. Bonds67

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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

[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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (PubChem CID 158111997) has the molecular formula C84H148N4O29 and a molecular weight of 1678.11 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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate.

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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
PubChem CID158111997
Molecular FormulaC84H148N4O29
Molecular Weight1678.11 g/mol
Exact Mass1677.02
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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
SMILESCOC[C@H]1C[C@H](OC)CC1C(=O)CCCCC(=O)CCC(=O)NC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C84H148N4O29/c1-57-74(100)77(103)66(53-89)115-80(57)111-45-23-31-61(92)29-15-9-6-14-22-44-87-83(106)114-50-28-41-84(88-71(97)38-37-62(93)30-18-19-32-65(94)64-52-63(108-5)51-60(64)56-107-4,39-26-48-109-72(98)35-16-10-7-12-20-42-85-69(95)33-24-46-112-81-58(2)75(101)78(104)67(54-90)116-81)40-27-49-110-73(99)36-17-11-8-13-21-43-86-70(96)34-25-47-113-82-59(3)76(102)79(105)68(55-91)117-82/h57-60,63-64,66-68,74-82,89-91,100-105H,6-56H2,1-5H3,(H,85,95)(H,86,96)(H,87,106)(H,88,97)/t57?,58?,59?,60-,63+,64?,66?,67?,68?,74?,75?,76?,77?,78?,79?,80?,81?,82?,84?/m1/s1
InChIKeyHIJHCSJPZKXBGZ-KUTQHESBSA-N
XLogP5.60
TPSA485.35 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds67
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.11
LogP ≤ 55.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate with MolForge

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Related Compounds

[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-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;methane
CID 159680099
[4-[3-[8-[[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetyl]amino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 159606624
[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-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 157161160
[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[10-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 167697862
[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[5-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]amino]-5-oxopentyl]-9-[2-[2-[7-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,7-dioxoheptoxy]ethoxy]ethylamino]-6,9-dioxononyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 160733994
[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
CID 167583453
N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane
CID 162127781
[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 153246345
[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]oxyethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 159882075
[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;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5R)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide;N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 160557332
N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[7-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-3-oxoheptyl]-4-[[5-oxo-5-(6-propan-2-yloxyhexylamino)pentanoyl]amino]heptanediamide
CID 160501006
[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[[9-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,9-dioxononyl]disulfanyl]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate;[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-8-[2-[2-[[10-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-5,10-dioxodecan-2-yl]disulfanyl]ethoxy]ethoxy]-6-oxooctyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
CID 158775333

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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?
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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (CID 158111997) 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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate.
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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?
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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is COC[C@H]1C[C@H](OC)CC1C(=O)CCCCC(=O)CCC(=O)NC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.
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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?
The InChIKey is HIJHCSJPZKXBGZ-KUTQHESBSA-N. The full InChI is InChI=1S/C84H148N4O29/c1-57-74(100)77(103)66(53-89)115-80(57)111-45-23-31-61(92)29-15-9-6-14-22-44-87-83(106)114-50-28-41-84(88-71(97)38-37-62(93)30-18-19-32-65(94)64-52-63(108-5)51-60(64)56-107-4,39-26-48-109-72(98)35-16-10-7-12-20-42-85-69(95)33-24-46-112-81-58(2)75(101)78(104)67(54-90)116-81)40-27-49-110-73(99)36-17-11-8-13-21-43-86-70(96)34-25-47-113-82-59(3)76(102)79(105)68(55-91)117-82/h57-60,63-64,66-68,74-82,89-91,100-105H,6-56H2,1-5H3,(H,85,95)(H,86,96)(H,87,106)(H,88,97)/t57?,58?,59?,60-,63+,64?,66?,67?,68?,74?,75?,76?,77?,78?,79?,80?,81?,82?,84?/m1/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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?
[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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate has a molecular weight of 1678.11 g/mol, XLogP of 5.60, 67 rotatable bonds, 13 hydrogen bond donors, and 29 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-[[9-[(2S,4S)-4-methoxy-2-(methoxymethyl)cyclopentyl]-4,9-dioxononanoyl]amino]heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is sourced from PubChem (CID 158111997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).