6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid

C43H79N3O17 — CID 118439261

IUPAC6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCCCOCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC1OC(C(=O)O)C(OC2CC(O)C(O)C(CC)O2)C(O)C1O
InChIInChI=1S/C43H79N3O17/c1-3-5-21-56-23-16-34(49)44-18-12-8-6-7-11-15-33(48)46-20-25-58-27-29-59-28-26-57-24-17-35(50)45-19-13-9-10-14-22-60-43-39(53)38(52)40(41(63-43)42(54)55)62-36-30-31(47)37(51)32(4-2)61-36/h31-32,36-41,43,47,51-53H,3-30H2,1-2H3,(H,44,49)(H,45,50)(H,46,48)(H,54,55)
InChIKeyRDDMOBHADASSNG-UHFFFAOYSA-N
MW910.11 g/mol
LogP1.06
Rot. Bonds38

About 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid

6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 118439261) has the molecular formula C43H79N3O17 and a molecular weight of 910.11 g/mol. Its IUPAC name is 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID118439261
Molecular FormulaC43H79N3O17
Molecular Weight910.11 g/mol
Exact Mass909.54
IUPAC Name6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCCCOCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC1OC(C(=O)O)C(OC2CC(O)C(O)C(CC)O2)C(O)C1O
InChIInChI=1S/C43H79N3O17/c1-3-5-21-56-23-16-34(49)44-18-12-8-6-7-11-15-33(48)46-20-25-58-27-29-59-28-26-57-24-17-35(50)45-19-13-9-10-14-22-60-43-39(53)38(52)40(41(63-43)42(54)55)62-36-30-31(47)37(51)32(4-2)61-36/h31-32,36-41,43,47,51-53H,3-30H2,1-2H3,(H,44,49)(H,45,50)(H,46,48)(H,54,55)
InChIKeyRDDMOBHADASSNG-UHFFFAOYSA-N
XLogP1.06
TPSA279.36 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.11
LogP ≤ 51.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 118439258
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
methyl N-[6-oxo-6-[3-[2-[6-oxo-6-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexoxy]ethoxy]propylamino]hexyl]carbamate
CID 163450480
6-[6-[2-carboxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[5-(6-oxoheptanoylamino)pentoxy]oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122581190
(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 135213289
N-[2-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentacosanamide
CID 71571685
3-[3-[3-oxo-3-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 167319513
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
decasodium;[5-acetamido-6-[6-[3-[2-[2-[2-[3-[3-[3-[3-[2-[2-[3-[6-(3-acetamido-6-ethyl-4,5-dihydroxyoxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl sulfate;3-(3-acetamido-4,5-dihydroxy-6-methanidyloxan-2-yl)oxy-6-[15-[3-[3-[3-[[15-[5-(3-acetamido-4,5-dihydroxy-6-methanidyloxan-2-yl)oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-8-oxopentadecyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]-8-oxopentadecoxy]-4,5-dihydroxyoxane-2-carboxylate;N-[6-(3-acetamido-4,5-dihydroxy-6-methanidyloxan-2-yl)oxyhexyl]-3-[2-[2-[6-[3-[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methanidyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2,2-dimethylpropoxy]-4-oxohexoxy]ethoxy]ethoxy]propanamide;6-[6-[[12-[3-[12-[6-[5-[3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxyhexylamino]-3,12-dioxododecoxy]propoxy]-10-oxododecanoyl]amino]hexoxy]-3-(3-acetamido-6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate
CID 158103633
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 118439261) is 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid is CCCCOCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC1OC(C(=O)O)C(OC2CC(O)C(O)C(CC)O2)C(O)C1O.
What is the InChIKey of 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is RDDMOBHADASSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79N3O17/c1-3-5-21-56-23-16-34(49)44-18-12-8-6-7-11-15-33(48)46-20-25-58-27-29-59-28-26-57-24-17-35(50)45-19-13-9-10-14-22-60-43-39(53)38(52)40(41(63-43)42(54)55)62-36-30-31(47)37(51)32(4-2)61-36/h31-32,36-41,43,47,51-53H,3-30H2,1-2H3,(H,44,49)(H,45,50)(H,46,48)(H,54,55).
What are the key properties of 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?
6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 910.11 g/mol, XLogP of 1.06, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118439261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).