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

C36H59NO25 — CID 122581190

IUPAC6-[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
SMILESCC(=O)CCCCC(=O)NCCCCCOC1OC(CO)C(OC2OC(C(=O)O)C(O)C(OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C1O
InChIInChI=1S/C36H59NO25/c1-13(40)7-3-4-8-16(41)37-9-5-2-6-10-55-33-22(47)19(44)26(14(11-38)56-33)59-36-25(50)28(24(49)30(62-36)32(53)54)60-34-23(48)20(45)27(15(12-39)57-34)58-35-21(46)17(42)18(43)29(61-35)31(51)52/h14-15,17-30,33-36,38-39,42-50H,2-12H2,1H3,(H,37,41)(H,51,52)(H,53,54)
InChIKeyWMORBLGUCHWIIX-UHFFFAOYSA-N
MW905.85 g/mol
LogP-7.10
Rot. Bonds22

About 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

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 (PubChem CID 122581190) has the molecular formula C36H59NO25 and a molecular weight of 905.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID122581190
Molecular FormulaC36H59NO25
Molecular Weight905.85 g/mol
Exact Mass905.34
IUPAC Name6-[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
SMILESCC(=O)CCCCC(=O)NCCCCCOC1OC(CO)C(OC2OC(C(=O)O)C(O)C(OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C1O
InChIInChI=1S/C36H59NO25/c1-13(40)7-3-4-8-16(41)37-9-5-2-6-10-55-33-22(47)19(44)26(14(11-38)56-33)59-36-25(50)28(24(49)30(62-36)32(53)54)60-34-23(48)20(45)27(15(12-39)57-34)58-35-21(46)17(42)18(43)29(61-35)31(51)52/h14-15,17-30,33-36,38-39,42-50H,2-12H2,1H3,(H,37,41)(H,51,52)(H,53,54)
InChIKeyWMORBLGUCHWIIX-UHFFFAOYSA-N
XLogP-7.10
TPSA417.14 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.85
LogP ≤ 5-7.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122579215
N-[3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-6-oxoheptanamide
CID 122633644
N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
CID 59921551
(3S,4S,6S)-6-[[(3S,4S,6R)-6-[(2S,4S,5S)-2-[(2R,4S,5S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;bis(4-nitrophenyl) hexanedioate;(3S,4S,6S)-6-[[(3S,4S,6R)-6-[(2S,4S,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(3S,4S,6R)-3,5-dihydroxy-2-methyl-6-[5-(6-oxoheptanoylamino)pentoxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159800264
(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91853371
2-[[2-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]-N-(6-oxoheptyl)acetamide
CID 118017010
4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide
CID 89085976
N-[3-[5-[4-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 21339764
6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide
CID 122633670
N-[6-[(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]oxyhexyl]prop-2-enamide
CID 102470434
(3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130360336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCCCC(=O)NCCCCCOC1OC(CO)C(OC2OC(C(=O)O)C(O)C(OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is WMORBLGUCHWIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO25/c1-13(40)7-3-4-8-16(41)37-9-5-2-6-10-55-33-22(47)19(44)26(14(11-38)56-33)59-36-25(50)28(24(49)30(62-36)32(53)54)60-34-23(48)20(45)27(15(12-39)57-34)58-35-21(46)17(42)18(43)29(61-35)31(51)52/h14-15,17-30,33-36,38-39,42-50H,2-12H2,1H3,(H,37,41)(H,51,52)(H,53,54).
What are the key properties of 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?
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 has a molecular weight of 905.85 g/mol, XLogP of -7.10, 22 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122581190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).