[(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] (13S)-13-hydroxyhexadecanoate

C41H72O19 — CID 118725710

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] (13S)-13-hydroxyhexadecanoate

[(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] (13S)-13-hydroxyhexadecanoate (PubChem CID 118725710) has the molecular formula C41H72O19 and a molecular weight of 869.01 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] (13S)-13-hydroxyhexadecanoate.

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] (13S)-13-hydroxyhexadecanoate
• PubChem CID: 118725710
• Molecular Formula: C41H72O19
• Molecular Weight: 869.01 g/mol
• Exact Mass: 868.47
• 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] (13S)-13-hydroxyhexadecanoate
• SMILES: CCC[C@H](O)CCCCCCCCCCCC(=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
• InChI: InChI=1S/C41H72O19/c1-7-17-26(44)18-15-13-11-9-8-10-12-14-16-19-28(45)57-37-36(60-40-33(50)31(48)29(46)23(4)54-40)34(58-38(51)21(2)22(3)42)24(5)55-41(37)59-35-32(49)30(47)27(56-39(35)52)20-53-25(6)43/h21-24,26-27,29-37,39-42,44,46-50,52H,7-20H2,1-6H3/t21-,22-,23+,24+,26+,27-,29+,30-,31-,32+,33?,34-,35-,36-,37-,39?,40+,41+/m1/s1
• InChIKey: KNHIMQFTRIVYQH-LLMQDUHRSA-N
• XLogP: 0.62
• TPSA: 286.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.01
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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] (13S)-13-hydroxyhexadecanoate?

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] (13S)-13-hydroxyhexadecanoate (CID 118725710) 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] (13S)-13-hydroxyhexadecanoate.

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] (13S)-13-hydroxyhexadecanoate?

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] (13S)-13-hydroxyhexadecanoate is CCC[C@H](O)CCCCCCCCCCCC(=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] (13S)-13-hydroxyhexadecanoate?

The InChIKey is KNHIMQFTRIVYQH-LLMQDUHRSA-N. The full InChI is InChI=1S/C41H72O19/c1-7-17-26(44)18-15-13-11-9-8-10-12-14-16-19-28(45)57-37-36(60-40-33(50)31(48)29(46)23(4)54-40)34(58-38(51)21(2)22(3)42)24(5)55-41(37)59-35-32(49)30(47)27(56-39(35)52)20-53-25(6)43/h21-24,26-27,29-37,39-42,44,46-50,52H,7-20H2,1-6H3/t21-,22-,23+,24+,26+,27-,29+,30-,31-,32+,33?,34-,35-,36-,37-,39?,40+,41+/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] (13S)-13-hydroxyhexadecanoate?

[(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] (13S)-13-hydroxyhexadecanoate has a molecular weight of 869.01 g/mol, XLogP of 0.62, 24 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] (13S)-13-hydroxyhexadecanoate is sourced from PubChem (CID 118725710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).