[(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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate

C54H86O27S — CID 163140232

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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate (PubChem CID 163140232) has the molecular formula C54H86O27S and a molecular weight of 1199.32 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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 163140232
• Molecular Formula: C54H86O27S
• Molecular Weight: 1199.32 g/mol
• Exact Mass: 1198.51
• 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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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/C=C/C(C)(C)O)[C@@]8(O)CC[C@@]9(C)[C@@H]7CCC6C5(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/C54H86O27S/c1-23-39(77-45-38(64)41(33(59)27(21-56)75-45)78-44-37(63)40(71-9)32(58)26(20-55)74-44)35(61)36(62)43(73-23)79-42-34(60)28(81-82(68,69)70)22-72-46(42)76-31-13-16-50(6)25-19-30(57)54-47(65)80-52(8,15-10-14-48(2,3)66)53(54,67)18-17-51(54,7)24(25)11-12-29(50)49(31,4)5/h10,14,19,23-24,26-46,55-64,66-67H,11-13,15-18,20-22H2,1-9H3,(H,68,69,70)/b14-10+/t23-,24-,26-,27-,28-,29?,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-/m1/s1
• InChIKey: JNEQXTONPBXDIX-WXXITHEXSA-N
• XLogP: -2.50
• TPSA: 415.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.32
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate (CID 163140232) 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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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/C=C/C(C)(C)O)[C@@]8(O)CC[C@@]9(C)[C@@H]7CCC6C5(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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate?

The InChIKey is JNEQXTONPBXDIX-WXXITHEXSA-N. The full InChI is InChI=1S/C54H86O27S/c1-23-39(77-45-38(64)41(33(59)27(21-56)75-45)78-44-37(63)40(71-9)32(58)26(20-55)74-44)35(61)36(62)43(73-23)79-42-34(60)28(81-82(68,69)70)22-72-46(42)76-31-13-16-50(6)25-19-30(57)54-47(65)80-52(8,15-10-14-48(2,3)66)53(54,67)18-17-51(54,7)24(25)11-12-29(50)49(31,4)5/h10,14,19,23-24,26-46,55-64,66-67H,11-13,15-18,20-22H2,1-9H3,(H,68,69,70)/b14-10+/t23-,24-,26-,27-,28-,29?,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate has a molecular weight of 1199.32 g/mol, XLogP of -2.50, 16 rotatable bonds, 13 hydrogen bond donors, and 26 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-6-[[(1S,2S,5R,6S,9S,10S,13S,16S)-5,10-dihydroxy-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-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163140232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).