[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

C40H70O19 — CID 163076646

About [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 163076646) has the molecular formula C40H70O19 and a molecular weight of 854.98 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 163076646
• Molecular Formula: C40H70O19
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.45
• IUPAC Name: [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• SMILES: CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C40H70O19/c1-8-9-10-11-12-13-14-15-16-17-18-50-37-30(48)28(46)32(21(4)53-37)57-39-31(49)35(33(22(5)54-39)55-23(6)41)59-40-36(56-24(7)42)34(26(44)20(3)52-40)58-38-29(47)27(45)25(43)19(2)51-38/h19-22,25-40,43-49H,8-18H2,1-7H3/t19-,20-,21+,22+,25-,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40-/m1/s1
• InChIKey: QIUNGNZUSIAZDW-ZEPKIRNJSA-N
• XLogP: 0.45
• TPSA: 268.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (CID 163076646) is [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is QIUNGNZUSIAZDW-ZEPKIRNJSA-N. The full InChI is InChI=1S/C40H70O19/c1-8-9-10-11-12-13-14-15-16-17-18-50-37-30(48)28(46)32(21(4)53-37)57-39-31(49)35(33(22(5)54-39)55-23(6)41)59-40-36(56-24(7)42)34(26(44)20(3)52-40)58-38-29(47)27(45)25(43)19(2)51-38/h19-22,25-40,43-49H,8-18H2,1-7H3/t19-,20-,21+,22+,25-,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40-/m1/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 854.98 g/mol, XLogP of 0.45, 20 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 163076646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).