[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 — IUPAC name, SMILES, InChIKey & properties

Name: [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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [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

[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 (PubChem CID 160733994) has the molecular formula C90H159N5O31 and a molecular weight of 1807.27 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	160733994
Molecular Formula	C90H159N5O31
Molecular Weight	1807.27 g/mol
Exact Mass	1806.10
IUPAC Name	[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
SMILES	COC[C@H]1C[C@H](O)CN1C(=O)CCCCC(=O)COCCOCCNC(=O)CCC(=O)CC(CCCCC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChI	InChI=1S/C90H159N5O31/c1-63-81(110)84(113)71(58-96)124-87(63)121-47-24-31-67(99)29-14-8-5-11-21-43-91-74(103)32-19-20-40-90(41-27-50-119-79(108)36-15-9-6-12-22-44-92-75(104)33-25-48-122-88-64(2)82(111)85(114)72(59-97)125-88,42-28-51-120-80(109)37-16-10-7-13-23-45-93-76(105)34-26-49-123-89-65(3)83(112)86(115)73(60-98)126-89)56-68(100)38-39-77(106)94-46-52-117-53-54-118-62-69(101)30-17-18-35-78(107)95-57-70(102)55-66(95)61-116-4/h63-66,70-73,81-89,96-98,102,110-115H,5-62H2,1-4H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)/t63?,64?,65?,66-,70+,71?,72?,73?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?/m1/s1
InChIKey	ZISWLBFFABVSCS-ZKZBIVGGSA-N
XLogP	4.36
TPSA	525.89 Å²
H-Bond Donors	14
H-Bond Acceptors	31
Rotatable Bonds	75
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.27
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'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]-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 with MolForge

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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]-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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COC[C@H]1C[C@H](O)CN1C(=O)CCCCC(=O)COCCOCCNC(=O)CCC(=O)CC(CCCCC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)CCCCCCCNC(=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]-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?

The InChIKey is ZISWLBFFABVSCS-ZKZBIVGGSA-N. The full InChI is InChI=1S/C90H159N5O31/c1-63-81(110)84(113)71(58-96)124-87(63)121-47-24-31-67(99)29-14-8-5-11-21-43-91-74(103)32-19-20-40-90(41-27-50-119-79(108)36-15-9-6-12-22-44-92-75(104)33-25-48-122-88-64(2)82(111)85(114)72(59-97)125-88,42-28-51-120-80(109)37-16-10-7-13-23-45-93-76(105)34-26-49-123-89-65(3)83(112)86(115)73(60-98)126-89)56-68(100)38-39-77(106)94-46-52-117-53-54-118-62-69(101)30-17-18-35-78(107)95-57-70(102)55-66(95)61-116-4/h63-66,70-73,81-89,96-98,102,110-115H,5-62H2,1-4H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)/t63?,64?,65?,66-,70+,71?,72?,73?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?/m1/s1.

What are the key properties of [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?

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]-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 is sourced from PubChem (CID 160733994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).