[(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

C64H122O17S — CID 126457729

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OC(=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(O)CCCCCCCCCCCCCCC)[C@H](O)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-61-59(57(70)54(45-66)77-64(61)80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)/t46-,47+,48-,49+,50-,51+,52?,53?,54?,56-,57-,58?,59?,60+,61-,63-,64-/m1/s1
InChIKeyNLYNFFCHOKADJI-QTLYTWSHSA-N
MW1195.73 g/mol
LogP12.40
Rot. Bonds50

About [(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

[(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 (PubChem CID 126457729) has the molecular formula C64H122O17S and a molecular weight of 1195.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126457729
Molecular FormulaC64H122O17S
Molecular Weight1195.73 g/mol
Exact Mass1194.84
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OC(=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(O)CCCCCCCCCCCCCCC)[C@H](O)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-61-59(57(70)54(45-66)77-64(61)80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)/t46-,47+,48-,49+,50-,51+,52?,53?,54?,56-,57-,58?,59?,60+,61-,63-,64-/m1/s1
InChIKeyNLYNFFCHOKADJI-QTLYTWSHSA-N
XLogP12.40
TPSA265.27 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds50
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.73
LogP ≤ 512.40
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 [(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 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
[(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
[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
[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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OC(=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(O)CCCCCCCCCCCCCCC)[C@H](O)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is NLYNFFCHOKADJI-QTLYTWSHSA-N. The full InChI is InChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-61-59(57(70)54(45-66)77-64(61)80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)/t46-,47+,48-,49+,50-,51+,52?,53?,54?,56-,57-,58?,59?,60+,61-,63-,64-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1195.73 g/mol, XLogP of 12.40, 50 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).