[(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

C54H86O26S — CID 162959887

About [(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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 162959887) has the molecular formula C54H86O26S and a molecular weight of 1183.32 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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: 162959887
• Molecular Formula: C54H86O26S
• Molecular Weight: 1183.32 g/mol
• Exact Mass: 1182.51
• IUPAC Name: [(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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)[C@]89C(=O)O[C@@](C)(C(=O)CCC(C)C)[C@H]8CC[C@@]9(C)[C@@H]7CC[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/C54H86O26S/c1-22(2)10-13-31(57)53(8)30-14-17-52(7)24-11-12-29-50(4,5)33(15-16-51(29,6)25(24)18-32(58)54(30,52)49(66)79-53)75-48-44(36(61)28(21-71-48)80-81(67,68)69)78-45-38(63)37(62)41(23(3)72-45)76-47-40(65)43(35(60)27(20-56)74-47)77-46-39(64)42(70-9)34(59)26(19-55)73-46/h18,22-24,26-30,32-48,55-56,58-65H,10-17,19-21H2,1-9H3,(H,67,68,69)/t23-,24-,26-,27-,28-,29-,30-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,51-,52+,53-,54+/m1/s1
• InChIKey: MTDYWMAPINKJIX-RRWZSSNRSA-N
• XLogP: -1.33
• TPSA: 392.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.32
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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 162959887) is [(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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)[C@]89C(=O)O[C@@](C)(C(=O)CCC(C)C)[C@H]8CC[C@@]9(C)[C@@H]7CC[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,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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 MTDYWMAPINKJIX-RRWZSSNRSA-N. The full InChI is InChI=1S/C54H86O26S/c1-22(2)10-13-31(57)53(8)30-14-17-52(7)24-11-12-29-50(4,5)33(15-16-51(29,6)25(24)18-32(58)54(30,52)49(66)79-53)75-48-44(36(61)28(21-71-48)80-81(67,68)69)78-45-38(63)37(62)41(23(3)72-45)76-47-40(65)43(35(60)27(20-56)74-47)77-46-39(64)42(70-9)34(59)26(19-55)73-46/h18,22-24,26-30,32-48,55-56,58-65H,10-17,19-21H2,1-9H3,(H,67,68,69)/t23-,24-,26-,27-,28-,29-,30-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,51-,52+,53-,54+/m1/s1.

What are the key properties of [(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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 1183.32 g/mol, XLogP of -1.33, 17 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6S)-5-[(2S,3R,4R,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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6R,9S,10S,13S,16S,18S)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-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 162959887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).