[(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

C54H88O25S — CID 11818732

About [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

[(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate (PubChem CID 11818732) has the molecular formula C54H88O25S and a molecular weight of 1169.34 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 11818732
• Molecular Formula: C54H88O25S
• Molecular Weight: 1169.34 g/mol
• Exact Mass: 1168.53
• IUPAC Name: [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-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](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(CCCC(C)C)C8CC[C@@]9(C)C7CC[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/C54H88O25S/c1-23(2)11-10-16-53(8)31-14-18-52(7)25-12-13-30-50(4,5)33(15-17-51(30,6)26(25)19-32(57)54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h19,23-25,27-48,55-64H,10-18,20-22H2,1-9H3,(H,66,67,68)/t24-,25?,27-,28-,29+,30-,31?,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,51+,52-,53-,54?/m0/s1
• InChIKey: FMQJIWOTKWVBDM-HKESIQNGSA-N
• XLogP: -0.51
• TPSA: 375.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.34
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', '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-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate (CID 11818732) is [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-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](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(CCCC(C)C)C8CC[C@@]9(C)C7CC[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-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

The InChIKey is FMQJIWOTKWVBDM-HKESIQNGSA-N. The full InChI is InChI=1S/C54H88O25S/c1-23(2)11-10-16-53(8)31-14-18-52(7)25-12-13-30-50(4,5)33(15-17-51(30,6)26(25)19-32(57)54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h19,23-25,27-48,55-64H,10-18,20-22H2,1-9H3,(H,66,67,68)/t24-,25?,27-,28-,29+,30-,31?,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,51+,52-,53-,54?/m0/s1.

What are the key properties of [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate?

[(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 1169.34 g/mol, XLogP of -0.51, 17 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,6S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 11818732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).