[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 — IUPAC name, SMILES, InChIKey & properties

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-[(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 — 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]-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

[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 (PubChem CID 159680099) has the molecular formula C84H151N5O29 and a molecular weight of 1695.14 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-[(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.

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-[(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
PubChem CID	159680099
Molecular Formula	C84H151N5O29
Molecular Weight	1695.14 g/mol
Exact Mass	1694.05
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-[(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
SMILES	C.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)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChI	InChI=1S/C83H147N5O29.CH4/c1-57-73(100)76(103)64(53-89)115-79(57)111-45-23-31-61(92)29-15-9-6-14-22-44-86-82(106)114-50-28-41-83(87-69(96)38-37-62(93)30-18-19-34-70(97)88-52-63(108-5)51-60(88)56-107-4,39-26-48-109-71(98)35-16-10-7-12-20-42-84-67(94)32-24-46-112-80-58(2)74(101)77(104)65(54-90)116-80)40-27-49-110-72(99)36-17-11-8-13-21-43-85-68(95)33-25-47-113-81-59(3)75(102)78(105)66(55-91)117-81;/h57-60,63-66,73-81,89-91,100-105H,6-56H2,1-5H3,(H,84,94)(H,85,95)(H,86,106)(H,87,96);1H4/t57?,58?,59?,60-,63+,64?,65?,66?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83?;/m1./s1
InChIKey	MVCGZFFFJYZNBW-QXHYSRPYSA-N
XLogP	5.24
TPSA	488.59 Å²
H-Bond Donors	13
H-Bond Acceptors	29
Rotatable Bonds	66
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.14
LogP ≤ 5	5.24
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-[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 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]-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?

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-[(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) 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-[(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.

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-[(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?

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-[(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 is C.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)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-[(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?

The InChIKey is MVCGZFFFJYZNBW-QXHYSRPYSA-N. The full InChI is InChI=1S/C83H147N5O29.CH4/c1-57-73(100)76(103)64(53-89)115-79(57)111-45-23-31-61(92)29-15-9-6-14-22-44-86-82(106)114-50-28-41-83(87-69(96)38-37-62(93)30-18-19-34-70(97)88-52-63(108-5)51-60(88)56-107-4,39-26-48-109-71(98)35-16-10-7-12-20-42-84-67(94)32-24-46-112-80-58(2)74(101)77(104)65(54-90)116-80)40-27-49-110-72(99)36-17-11-8-13-21-43-85-68(95)33-25-47-113-81-59(3)75(102)78(105)66(55-91)117-81;/h57-60,63-66,73-81,89-91,100-105H,6-56H2,1-5H3,(H,84,94)(H,85,95)(H,86,106)(H,87,96);1H4/t57?,58?,59?,60-,63+,64?,65?,66?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83?;/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-[(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?

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-[(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 is sourced from PubChem (CID 159680099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).