[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 — IUPAC name, SMILES, InChIKey & properties

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

About [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

[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 (PubChem CID 159606624) has the molecular formula C81H143N5O29 and a molecular weight of 1651.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	159606624
Molecular Formula	C81H143N5O29
Molecular Weight	1651.04 g/mol
Exact Mass	1649.99
IUPAC Name	[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
SMILES	COC[C@H]1C[C@H](OC)CN1C(=O)CCCCC(=O)CCC(=O)NC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)COC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChI	InChI=1S/C81H143N5O29/c1-55-71(98)74(101)62(50-87)113-77(55)109-43-23-30-59(90)28-15-9-6-14-22-42-84-80(104)111-47-27-39-81(85-66(93)36-35-60(91)29-18-19-32-68(95)86-49-61(106-5)48-58(86)53-105-4,38-26-46-108-70(97)34-17-11-8-13-21-41-83-67(94)54-112-79-57(3)73(100)76(103)64(52-89)115-79)37-25-45-107-69(96)33-16-10-7-12-20-40-82-65(92)31-24-44-110-78-56(2)72(99)75(102)63(51-88)114-78/h55-58,61-64,71-79,87-89,98-103H,6-54H2,1-5H3,(H,82,92)(H,83,94)(H,84,104)(H,85,93)/t55?,56?,57?,58-,61+,62?,63?,64?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81?/m1/s1
InChIKey	ZYQDOVCYOHGPOF-VINOXWPVSA-N
XLogP	3.83
TPSA	488.59 Å²
H-Bond Donors	13
H-Bond Acceptors	29
Rotatable Bonds	64
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.04
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

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-[[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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COC[C@H]1C[C@H](OC)CN1C(=O)CCCCC(=O)CCC(=O)NC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)COC1OC(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-[[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?

The InChIKey is ZYQDOVCYOHGPOF-VINOXWPVSA-N. The full InChI is InChI=1S/C81H143N5O29/c1-55-71(98)74(101)62(50-87)113-77(55)109-43-23-30-59(90)28-15-9-6-14-22-42-84-80(104)111-47-27-39-81(85-66(93)36-35-60(91)29-18-19-32-68(95)86-49-61(106-5)48-58(86)53-105-4,38-26-46-108-70(97)34-17-11-8-13-21-41-83-67(94)54-112-79-57(3)73(100)76(103)64(52-89)115-79)37-25-45-107-69(96)33-16-10-7-12-20-40-82-65(92)31-24-44-110-78-56(2)72(99)75(102)63(51-88)114-78/h55-58,61-64,71-79,87-89,98-103H,6-54H2,1-5H3,(H,82,92)(H,83,94)(H,84,104)(H,85,93)/t55?,56?,57?,58-,61+,62?,63?,64?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81?/m1/s1.

What are the key properties of [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?

Where does this data come from?

All data for [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 is sourced from PubChem (CID 159606624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).