sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate

C81H139N2NaO31S — CID 23702767

IUPACsodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/C(OC(=O)c1ccccc1)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OS(=O)(=O)[O-])C4O)C(OC4OC(C)C(O)C(O)C4O)C3NC(C)=O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C81H140N2O31S.Na/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-60(89)83-54(55(105-76(99)53-42-38-37-39-43-53)44-40-35-33-31-29-27-18-16-14-12-10-8-6-2)50-103-78-68(96)66(94)71(58(48-86)109-78)110-80-69(97)74(63(91)56(46-84)106-80)113-77-61(82-52(4)88)73(112-79-67(95)65(93)62(90)51(3)104-79)72(59(49-87)108-77)111-81-70(98)75(114-115(100,101)102)64(92)57(47-85)107-81;/h37-40,42-44,51,54-59,61-75,77-81,84-87,90-98H,5-36,41,45-50H2,1-4H3,(H,82,88)(H,83,89)(H,100,101,102);/q;+1/p-1/b44-40+;
InChIKeyXGFHUVUCQYBVJC-XFYDBFONSA-M
MW1692.04 g/mol
LogP1.33
Rot. Bonds57

About sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate

sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate (PubChem CID 23702767) has the molecular formula C81H139N2NaO31S and a molecular weight of 1692.04 g/mol. Its IUPAC name is sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Namesodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate
PubChem CID23702767
Molecular FormulaC81H139N2NaO31S
Molecular Weight1692.04 g/mol
Exact Mass1690.90
IUPAC Namesodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate
SMILESCCCCCCCCCCCCC/C=C/C(OC(=O)c1ccccc1)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OS(=O)(=O)[O-])C4O)C(OC4OC(C)C(O)C(O)C4O)C3NC(C)=O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C81H140N2O31S.Na/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-60(89)83-54(55(105-76(99)53-42-38-37-39-43-53)44-40-35-33-31-29-27-18-16-14-12-10-8-6-2)50-103-78-68(96)66(94)71(58(48-86)109-78)110-80-69(97)74(63(91)56(46-84)106-80)113-77-61(82-52(4)88)73(112-79-67(95)65(93)62(90)51(3)104-79)72(59(49-87)108-77)111-81-70(98)75(114-115(100,101)102)64(92)57(47-85)107-81;/h37-40,42-44,51,54-59,61-75,77-81,84-87,90-98H,5-36,41,45-50H2,1-4H3,(H,82,88)(H,83,89)(H,100,101,102);/q;+1/p-1/b44-40+;
InChIKeyXGFHUVUCQYBVJC-XFYDBFONSA-M
XLogP1.33
TPSA506.22 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds57
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.04
LogP ≤ 51.33
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?
The IUPAC name of sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate (CID 23702767) is sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate is CCCCCCCCCCCCC/C=C/C(OC(=O)c1ccccc1)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OS(=O)(=O)[O-])C4O)C(OC4OC(C)C(O)C(O)C4O)C3NC(C)=O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?
The InChIKey is XGFHUVUCQYBVJC-XFYDBFONSA-M. The full InChI is InChI=1S/C81H140N2O31S.Na/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-60(89)83-54(55(105-76(99)53-42-38-37-39-43-53)44-40-35-33-31-29-27-18-16-14-12-10-8-6-2)50-103-78-68(96)66(94)71(58(48-86)109-78)110-80-69(97)74(63(91)56(46-84)106-80)113-77-61(82-52(4)88)73(112-79-67(95)65(93)62(90)51(3)104-79)72(59(49-87)108-77)111-81-70(98)75(114-115(100,101)102)64(92)57(47-85)107-81;/h37-40,42-44,51,54-59,61-75,77-81,84-87,90-98H,5-36,41,45-50H2,1-4H3,(H,82,88)(H,83,89)(H,100,101,102);/q;+1/p-1/b44-40+;.
What are the key properties of sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?
sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate has a molecular weight of 1692.04 g/mol, XLogP of 1.33, 57 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 23702767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).