[16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

C55H86O26S — CID 74074826

About [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

[16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (PubChem CID 74074826) has the molecular formula C55H86O26S and a molecular weight of 1195.33 g/mol. Its IUPAC name is [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

Molecular Properties

• Compound Name: [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• PubChem CID: 74074826
• Molecular Formula: C55H86O26S
• Molecular Weight: 1195.33 g/mol
• Exact Mass: 1194.51
• IUPAC Name: [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• SMILES: COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCC=C(C)C)C8(O)C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1O
• InChI: InChI=1S/C55H86O26S/c1-24(2)12-11-17-53(9)55(66)34(74-26(4)57)20-52(8)28-13-14-32-50(5,6)33(16-18-51(32,7)27(28)15-19-54(52,55)49(65)80-53)76-48-44(36(60)31(23-72-48)81-82(67,68)69)79-46-38(62)37(61)41(25(3)73-46)77-45-39(63)42(29(58)22-71-45)78-47-40(64)43(70-10)35(59)30(21-56)75-47/h12-13,25,27,29-48,56,58-64,66H,11,14-23H2,1-10H3,(H,67,68,69)
• InChIKey: NYKZPXBHWVZMHJ-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 381.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.33
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The IUPAC name of [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (CID 74074826) is [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

What is the SMILES notation for [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The canonical SMILES for [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCC=C(C)C)C8(O)C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1O.

What is the InChIKey of [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The InChIKey is NYKZPXBHWVZMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H86O26S/c1-24(2)12-11-17-53(9)55(66)34(74-26(4)57)20-52(8)28-13-14-32-50(5,6)33(16-18-51(32,7)27(28)15-19-54(52,55)49(65)80-53)76-48-44(36(60)31(23-72-48)81-82(67,68)69)79-46-38(62)37(61)41(25(3)73-46)77-45-39(63)42(29(58)22-71-45)78-47-40(64)43(70-10)35(59)30(21-56)75-47/h12-13,25,27,29-48,56,58-64,66H,11,14-23H2,1-10H3,(H,67,68,69).

What are the key properties of [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

[16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate has a molecular weight of 1195.33 g/mol, XLogP of -0.27, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is sourced from PubChem (CID 74074826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).