[16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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

C60H94O32S2 — CID 163167979

About [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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 163167979) has the molecular formula C60H94O32S2 and a molecular weight of 1391.51 g/mol. Its IUPAC name is [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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: 163167979
• Molecular Formula: C60H94O32S2
• Molecular Weight: 1391.51 g/mol
• Exact Mass: 1390.52
• IUPAC Name: [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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)COC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCC=C(C)C)C8C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O
• InChI: InChI=1S/C60H94O32S2/c1-25(2)12-11-17-59(9)49-32(84-27(4)61)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(71)91-59)86-53-47(39(66)34(23-81-53)92-94(75,76)77)90-54-48(89-50-40(67)37(64)30(62)21-79-50)41(68)44(26(3)83-54)87-52-43(70)46(38(65)33(85-52)24-82-93(72,73)74)88-51-42(69)45(78-10)31(63)22-80-51/h12-13,26,28,30-54,62-70H,11,14-24H2,1-10H3,(H,72,73,74)(H,75,76,77)
• InChIKey: UEZOXIHGUOUHRB-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 463.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.51
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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 163167979) is [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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)COC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCC=C(C)C)C8C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O.

What is the InChIKey of [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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 UEZOXIHGUOUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H94O32S2/c1-25(2)12-11-17-59(9)49-32(84-27(4)61)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(71)91-59)86-53-47(39(66)34(23-81-53)92-94(75,76)77)90-54-48(89-50-40(67)37(64)30(62)21-79-50)41(68)44(26(3)83-54)87-52-43(70)46(38(65)33(85-52)24-82-93(72,73)74)88-51-42(69)45(78-10)31(63)22-80-51/h12-13,26,28,30-54,62-70H,11,14-24H2,1-10H3,(H,72,73,74)(H,75,76,77).

What are the key properties of [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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 1391.51 g/mol, XLogP of -1.09, 20 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-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 163167979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).