[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate

C39H68O19 — CID 118725709

IUPAC[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate
SMILESCCCCC[C@H](O)CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2C(O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C39H68O19/c1-7-8-12-15-24(42)16-13-10-9-11-14-17-26(43)55-35-34(58-38-31(48)29(46)27(44)21(4)52-38)32(56-36(49)19(2)20(3)40)22(5)53-39(35)57-33-30(47)28(45)25(54-37(33)50)18-51-23(6)41/h19-22,24-25,27-35,37-40,42,44-48,50H,7-18H2,1-6H3/t19-,20-,21+,22+,24+,25-,27+,28-,29-,30+,31?,32-,33-,34-,35-,37?,38+,39+/m1/s1
InChIKeyYMXBQFSSZBVRMS-DUEOFEFOSA-N
MW840.95 g/mol
LogP-0.16
Rot. Bonds22

About [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate

[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate (PubChem CID 118725709) has the molecular formula C39H68O19 and a molecular weight of 840.95 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate
PubChem CID118725709
Molecular FormulaC39H68O19
Molecular Weight840.95 g/mol
Exact Mass840.44
IUPAC Name[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate
SMILESCCCCC[C@H](O)CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2C(O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C39H68O19/c1-7-8-12-15-24(42)16-13-10-9-11-14-17-26(43)55-35-34(58-38-31(48)29(46)27(44)21(4)52-38)32(56-36(49)19(2)20(3)40)22(5)53-39(35)57-33-30(47)28(45)25(54-37(33)50)18-51-23(6)41/h19-22,24-25,27-35,37-40,42,44-48,50H,7-18H2,1-6H3/t19-,20-,21+,22+,24+,25-,27+,28-,29-,30+,31?,32-,33-,34-,35-,37?,38+,39+/m1/s1
InChIKeyYMXBQFSSZBVRMS-DUEOFEFOSA-N
XLogP-0.16
TPSA286.89 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 5-0.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate (CID 118725709) is [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate is CCCCC[C@H](O)CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2C(O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate?
The InChIKey is YMXBQFSSZBVRMS-DUEOFEFOSA-N. The full InChI is InChI=1S/C39H68O19/c1-7-8-12-15-24(42)16-13-10-9-11-14-17-26(43)55-35-34(58-38-31(48)29(46)27(44)21(4)52-38)32(56-36(49)19(2)20(3)40)22(5)53-39(35)57-33-30(47)28(45)25(54-37(33)50)18-51-23(6)41/h19-22,24-25,27-35,37-40,42,44-48,50H,7-18H2,1-6H3/t19-,20-,21+,22+,24+,25-,27+,28-,29-,30+,31?,32-,33-,34-,35-,37?,38+,39+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate?
[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate has a molecular weight of 840.95 g/mol, XLogP of -0.16, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate is sourced from PubChem (CID 118725709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).