[(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
C59H94O29S — CID 102211143
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](OC5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(C/C=C/C(C)(C)O)[C@H]8CC[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C59H94O29S/c1-25-43(83-50-42(70)45(37(65)30(22-61)81-50)84-49-41(69)44(76-9)36(64)29(21-60)80-49)40(68)47(85-48-39(67)35(63)28(62)23-77-48)52(79-25)86-46-38(66)31(88-89(73,74)75)24-78-51(46)82-34-15-18-56(6)26-13-20-59-33(58(8,87-53(59)71)17-10-16-54(2,3)72)14-19-57(59,7)27(26)11-12-32(56)55(34,4)5/h10-11,16,25-26,28-52,60-70,72H,12-15,17-24H2,1-9H3,(H,73,74,75)/b16-10+/t25-,26+,28-,29-,30-,31-,32+,33-,34?,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,56-,57+,58+,59-/m1/s1
InChIKeyHKJLUUSICJIWJZ-VMUCIAQTSA-N
MW1299.44 g/mol
LogP-2.13
Rot. Bonds18
About [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
[(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate (PubChem CID 102211143) has the molecular formula C59H94O29S and a molecular weight of 1299.44 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate.
Molecular Properties
| Compound Name | [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate |
|---|---|
| PubChem CID | 102211143 |
| Molecular Formula | C59H94O29S |
| Molecular Weight | 1299.44 g/mol |
| Exact Mass | 1298.56 |
| IUPAC Name | [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate |
| SMILES | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](OC5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(C/C=C/C(C)(C)O)[C@H]8CC[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O |
| InChI | InChI=1S/C59H94O29S/c1-25-43(83-50-42(70)45(37(65)30(22-61)81-50)84-49-41(69)44(76-9)36(64)29(21-60)80-49)40(68)47(85-48-39(67)35(63)28(62)23-77-48)52(79-25)86-46-38(66)31(88-89(73,74)75)24-78-51(46)82-34-15-18-56(6)26-13-20-59-33(58(8,87-53(59)71)17-10-16-54(2,3)72)14-19-57(59,7)27(26)11-12-32(56)55(34,4)5/h10-11,16,25-26,28-52,60-70,72H,12-15,17-24H2,1-9H3,(H,73,74,75)/b16-10+/t25-,26+,28-,29-,30-,31-,32+,33-,34?,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,56-,57+,58+,59-/m1/s1 |
| InChIKey | HKJLUUSICJIWJZ-VMUCIAQTSA-N |
| XLogP | -2.13 |
| TPSA | 434.19 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1299.44 |
| LogP ≤ 5 | -2.13 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 28 |
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 [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate (CID 102211143) is [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](OC5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(C/C=C/C(C)(C)O)[C@H]8CC[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?
The InChIKey is HKJLUUSICJIWJZ-VMUCIAQTSA-N. The full InChI is InChI=1S/C59H94O29S/c1-25-43(83-50-42(70)45(37(65)30(22-61)81-50)84-49-41(69)44(76-9)36(64)29(21-60)80-49)40(68)47(85-48-39(67)35(63)28(62)23-77-48)52(79-25)86-46-38(66)31(88-89(73,74)75)24-78-51(46)82-34-15-18-56(6)26-13-20-59-33(58(8,87-53(59)71)17-10-16-54(2,3)72)14-19-57(59,7)27(26)11-12-32(56)55(34,4)5/h10-11,16,25-26,28-52,60-70,72H,12-15,17-24H2,1-9H3,(H,73,74,75)/b16-10+/t25-,26+,28-,29-,30-,31-,32+,33-,34?,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,56-,57+,58+,59-/m1/s1.
What are the key properties of [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?
[(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 1299.44 g/mol, XLogP of -2.13, 18 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 102211143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 102211143 — identifiers, structure, computed properties (public domain)
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