(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid

C34H65NO23S4 — CID 6482050

IUPAC(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
SMILESCCCCCCCCCCOC[C@H](CO[C@]1(C(=O)O)C[C@H](OS(=O)(=O)O)[C@@H](NC(C)=O)[C@H]([C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O1)OCCCCCCCCCC
InChIInChI=1S/C34H65NO23S4/c1-4-6-8-10-12-14-16-18-20-51-23-27(52-21-19-17-15-13-11-9-7-5-2)24-53-34(33(37)38)22-28(56-60(42,43)44)30(35-26(3)36)32(55-34)31(58-62(48,49)50)29(57-61(45,46)47)25-54-59(39,40)41/h27-32H,4-25H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t27-,28+,29-,30-,31-,32-,34-/m1/s1
InChIKeySBUOBCKFINAFTF-JYWVFQTESA-N
MW984.15 g/mol
LogP3.14
Rot. Bonds37

About (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid

(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid (PubChem CID 6482050) has the molecular formula C34H65NO23S4 and a molecular weight of 984.15 g/mol. Its IUPAC name is (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
PubChem CID6482050
Molecular FormulaC34H65NO23S4
Molecular Weight984.15 g/mol
Exact Mass983.28
IUPAC Name(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
SMILESCCCCCCCCCCOC[C@H](CO[C@]1(C(=O)O)C[C@H](OS(=O)(=O)O)[C@@H](NC(C)=O)[C@H]([C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O1)OCCCCCCCCCC
InChIInChI=1S/C34H65NO23S4/c1-4-6-8-10-12-14-16-18-20-51-23-27(52-21-19-17-15-13-11-9-7-5-2)24-53-34(33(37)38)22-28(56-60(42,43)44)30(35-26(3)36)32(55-34)31(58-62(48,49)50)29(57-61(45,46)47)25-54-59(39,40)41/h27-32H,4-25H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t27-,28+,29-,30-,31-,32-,34-/m1/s1
InChIKeySBUOBCKFINAFTF-JYWVFQTESA-N
XLogP3.14
TPSA357.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.15
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid (CID 6482050) is (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCOC[C@H](CO[C@]1(C(=O)O)C[C@H](OS(=O)(=O)O)[C@@H](NC(C)=O)[C@H]([C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O1)OCCCCCCCCCC.
What is the InChIKey of (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid?
The InChIKey is SBUOBCKFINAFTF-JYWVFQTESA-N. The full InChI is InChI=1S/C34H65NO23S4/c1-4-6-8-10-12-14-16-18-20-51-23-27(52-21-19-17-15-13-11-9-7-5-2)24-53-34(33(37)38)22-28(56-60(42,43)44)30(35-26(3)36)32(55-34)31(58-62(48,49)50)29(57-61(45,46)47)25-54-59(39,40)41/h27-32H,4-25H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t27-,28+,29-,30-,31-,32-,34-/m1/s1.
What are the key properties of (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid?
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid has a molecular weight of 984.15 g/mol, XLogP of 3.14, 37 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 6482050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).