6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate

C61H86O25 — CID 123322521

About 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate

6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate (PubChem CID 123322521) has the molecular formula C61H86O25 and a molecular weight of 1219.33 g/mol. Its IUPAC name is 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate.

Molecular Properties

• Compound Name: 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate
• PubChem CID: 123322521
• Molecular Formula: C61H86O25
• Molecular Weight: 1219.33 g/mol
• Exact Mass: 1218.55
• IUPAC Name: 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate
• SMILES: C=COC(=O)CCCCC(=O)OC1CC(OC2CC(Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)C(OC3CC(OC4CC(OC6CC(C)(O)C(O)C(C)O6)C6C(C)C6O4)C(O)C(C)O3)C(C(=O)C(O)C(C)C(C)O)C5)OC(C)C2O)OC(C)C1O
• InChI: InChI=1S/C61H86O25/c1-11-75-40(63)14-12-13-15-41(64)80-37-20-43(77-28(6)52(37)67)83-38-21-42(76-29(7)53(38)68)81-35-18-33-16-32-17-34(55(70)51(66)24(2)27(5)62)59(57(72)49(32)56(71)48(33)50(65)25(35)3)86-44-22-39(54(69)30(8)78-44)84-45-19-36(47-26(4)58(47)85-45)82-46-23-61(10,74)60(73)31(9)79-46/h11,16,18,24,26-31,34,36-39,42-47,51-54,58-60,62,65-69,71,73-74H,1,12-15,17,19-23H2,2-10H3
• InChIKey: ZFYKANSPDFFZPL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 361.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate?

The IUPAC name of 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate (CID 123322521) is 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate.

What is the SMILES notation for 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate?

The canonical SMILES for 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate is C=COC(=O)CCCCC(=O)OC1CC(OC2CC(Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)C(OC3CC(OC4CC(OC6CC(C)(O)C(O)C(C)O6)C6C(C)C6O4)C(O)C(C)O3)C(C(=O)C(O)C(C)C(C)O)C5)OC(C)C2O)OC(C)C1O.

What is the InChIKey of 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate?

The InChIKey is ZFYKANSPDFFZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H86O25/c1-11-75-40(63)14-12-13-15-41(64)80-37-20-43(77-28(6)52(37)67)83-38-21-42(76-29(7)53(38)68)81-35-18-33-16-32-17-34(55(70)51(66)24(2)27(5)62)59(57(72)49(32)56(71)48(33)50(65)25(35)3)86-44-22-39(54(69)30(8)78-44)84-45-19-36(47-26(4)58(47)85-45)82-46-23-61(10,74)60(73)31(9)79-46/h11,16,18,24,26-31,34,36-39,42-47,51-54,58-60,62,65-69,71,73-74H,1,12-15,17,19-23H2,2-10H3.

What are the key properties of 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate?

6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate has a molecular weight of 1219.33 g/mol, XLogP of 3.05, 21 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[6-[6-[[6-[4-[[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-methyl-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-5-hydroxy-6-methyloxan-2-yl]oxy-7-(2,4-dihydroxy-3-methylpentanoyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] 1-O-ethenyl hexanedioate is sourced from PubChem (CID 123322521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).