[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate

C73H140O17S — CID 162866261

IUPAC[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@@H](CO)[C@H](O)[C@H]1OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C73H140O17S/c1-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-64(77)87-70-68(66(79)63(51-75)86-73(70)89-72-69(90-91(82,83)84)67(80)65(78)62(50-74)85-72)88-71(81)60(11)49-58(9)47-56(7)45-54(5)43-52(3)42-53(4)44-55(6)46-57(8)48-59(10)61(76)40-38-36-34-32-30-28-25-23-21-19-17-15-13-2/h52-63,65-70,72-76,78-80H,12-51H2,1-11H3,(H,82,83,84)/t52-,53+,54-,55+,56-,57+,58-,59+,60-,61-,62-,63+,65-,66+,67+,68-,69-,70+,72-,73+/m1/s1
InChIKeyMRJHMYZJCAZIGC-QCGTWNPNSA-N
MW1321.97 g/mol
LogP15.48
Rot. Bonds56

About [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate

[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate (PubChem CID 162866261) has the molecular formula C73H140O17S and a molecular weight of 1321.97 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate
PubChem CID162866261
Molecular FormulaC73H140O17S
Molecular Weight1321.97 g/mol
Exact Mass1320.98
IUPAC Name[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@@H](CO)[C@H](O)[C@H]1OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C73H140O17S/c1-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-64(77)87-70-68(66(79)63(51-75)86-73(70)89-72-69(90-91(82,83)84)67(80)65(78)62(50-74)85-72)88-71(81)60(11)49-58(9)47-56(7)45-54(5)43-52(3)42-53(4)44-55(6)46-57(8)48-59(10)61(76)40-38-36-34-32-30-28-25-23-21-19-17-15-13-2/h52-63,65-70,72-76,78-80H,12-51H2,1-11H3,(H,82,83,84)/t52-,53+,54-,55+,56-,57+,58-,59+,60-,61-,62-,63+,65-,66+,67+,68-,69-,70+,72-,73+/m1/s1
InChIKeyMRJHMYZJCAZIGC-QCGTWNPNSA-N
XLogP15.48
TPSA265.27 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.97
LogP ≤ 515.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4S,6S,8S,10R,12R,14R,16R,17S)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoate
CID 162810483
[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate
CID 11217109
[(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate
CID 126457728
[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate
CID 11332303
[(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate
CID 126457729
[6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate
CID 75222984
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate
CID 138404155
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate
CID 25008093
sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate
CID 24864118
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate
CID 91666360
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate
CID 25010401
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930913

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate?
The IUPAC name of [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate (CID 162866261) is [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@@H](CO)[C@H](O)[C@H]1OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate?
The InChIKey is MRJHMYZJCAZIGC-QCGTWNPNSA-N. The full InChI is InChI=1S/C73H140O17S/c1-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-64(77)87-70-68(66(79)63(51-75)86-73(70)89-72-69(90-91(82,83)84)67(80)65(78)62(50-74)85-72)88-71(81)60(11)49-58(9)47-56(7)45-54(5)43-52(3)42-53(4)44-55(6)46-57(8)48-59(10)61(76)40-38-36-34-32-30-28-25-23-21-19-17-15-13-2/h52-63,65-70,72-76,78-80H,12-51H2,1-11H3,(H,82,83,84)/t52-,53+,54-,55+,56-,57+,58-,59+,60-,61-,62-,63+,65-,66+,67+,68-,69-,70+,72-,73+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate?
[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate has a molecular weight of 1321.97 g/mol, XLogP of 15.48, 56 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2R,4R,6R,8R,10R,12S,14S,16S,18S,19R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoate is sourced from PubChem (CID 162866261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).