[4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate

C53H86O23 — CID 162976245

About [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate

[4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate (PubChem CID 162976245) has the molecular formula C53H86O23 and a molecular weight of 1091.25 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate
• PubChem CID: 162976245
• Molecular Formula: C53H86O23
• Molecular Weight: 1091.25 g/mol
• Exact Mass: 1090.56
• IUPAC Name: [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC(O)(CCC(C)COC6OC(CO)C(O)C(O)C6O)C(C)C54)C3)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)OC(C)C(O)C1O
• InChI: InChI=1S/C53H86O23/c1-21(20-67-47-41(63)39(61)37(59)32(18-54)72-47)10-15-53(66)22(2)34-31(76-53)17-30-28-9-8-26-16-27(11-13-51(26,6)29(28)12-14-52(30,34)7)71-50-46(75-49-45(70-25(5)56)40(62)36(58)24(4)69-49)43(65)44(33(19-55)73-50)74-48-42(64)38(60)35(57)23(3)68-48/h8,21-24,27-50,54-55,57-66H,9-20H2,1-7H3
• InChIKey: ONICGINOQBFEGE-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 352.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.25
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate?

The IUPAC name of [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate (CID 162976245) is [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate?

The canonical SMILES for [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate is CC(=O)OC1C(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC(O)(CCC(C)COC6OC(CO)C(O)C(O)C6O)C(C)C54)C3)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)OC(C)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate?

The InChIKey is ONICGINOQBFEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H86O23/c1-21(20-67-47-41(63)39(61)37(59)32(18-54)72-47)10-15-53(66)22(2)34-31(76-53)17-30-28-9-8-26-16-27(11-13-51(26,6)29(28)12-14-52(30,34)7)71-50-46(75-49-45(70-25(5)56)40(62)36(58)24(4)69-49)43(65)44(33(19-55)73-50)74-48-42(64)38(60)35(57)23(3)68-48/h8,21-24,27-50,54-55,57-66H,9-20H2,1-7H3.

What are the key properties of [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate?

[4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate has a molecular weight of 1091.25 g/mol, XLogP of -1.41, 15 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 162976245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).