[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate

C35H58O19 — CID 155978767

About [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 155978767) has the molecular formula C35H58O19 and a molecular weight of 782.83 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 155978767
• Molecular Formula: C35H58O19
• Molecular Weight: 782.83 g/mol
• Exact Mass: 782.36
• IUPAC Name: [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)C2O)[C@H](OC/C=C(\C)CC/C=C(\C)CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]1C
• InChI: InChI=1S/C35H58O19/c1-14(8-7-9-15(2)12-47-32-27(44)24(41)21(38)16(3)49-32)10-11-46-34-31(28(45)29(18(5)51-34)52-19(6)36)54-35-30(25(42)22(39)17(4)50-35)53-33-26(43)23(40)20(37)13-48-33/h9-10,16-18,20-35,37-45H,7-8,11-13H2,1-6H3/b14-10+,15-9+/t16-,17-,18-,20+,21-,22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,32+,33-,34+,35-/m0/s1
• InChIKey: IRKCVUSKQYRUAC-NFTHOYDPSA-N
• XLogP: -2.77
• TPSA: 282.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.83
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate (CID 155978767) is [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)C2O)[C@H](OC/C=C(\C)CC/C=C(\C)CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]1C.

What is the InChIKey of [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is IRKCVUSKQYRUAC-NFTHOYDPSA-N. The full InChI is InChI=1S/C35H58O19/c1-14(8-7-9-15(2)12-47-32-27(44)24(41)21(38)16(3)49-32)10-11-46-34-31(28(45)29(18(5)51-34)52-19(6)36)54-35-30(25(42)22(39)17(4)50-35)53-33-26(43)23(40)20(37)13-48-33/h9-10,16-18,20-35,37-45H,7-8,11-13H2,1-6H3/b14-10+,15-9+/t16-,17-,18-,20+,21-,22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,32+,33-,34+,35-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 782.83 g/mol, XLogP of -2.77, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,6-dienoxy]-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 155978767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).