[(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

C40H64O17S — CID 163177353

About [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

[(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate (PubChem CID 163177353) has the molecular formula C40H64O17S and a molecular weight of 849.00 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 163177353
• Molecular Formula: C40H64O17S
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.39
• IUPAC Name: [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
• SMILES: CC(C)(O)CCC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@]31O
• InChI: InChI=1S/C40H64O17S/c1-34(2,47)12-8-13-38(7)39(48)16-15-37(6)20-9-10-24-35(3,4)26(11-14-36(24,5)21(20)17-25(42)40(37,39)33(46)56-38)54-32-30(28(44)23(19-53-32)57-58(49,50)51)55-31-29(45)27(43)22(41)18-52-31/h17,20,22-32,41-45,47-48H,8-16,18-19H2,1-7H3,(H,49,50,51)/t20-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,36-,37+,38+,39+,40-/m1/s1
• InChIKey: XUFXUEJHNHRLHI-PPFYWNHHSA-N
• XLogP: 1.03
• TPSA: 268.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate (CID 163177353) is [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate is CC(C)(O)CCC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@]31O.

What is the InChIKey of [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate?

The InChIKey is XUFXUEJHNHRLHI-PPFYWNHHSA-N. The full InChI is InChI=1S/C40H64O17S/c1-34(2,47)12-8-13-38(7)39(48)16-15-37(6)20-9-10-24-35(3,4)26(11-14-36(24,5)21(20)17-25(42)40(37,39)33(46)56-38)54-32-30(28(44)23(19-53-32)57-58(49,50)51)55-31-29(45)27(43)22(41)18-52-31/h17,20,22-32,41-45,47-48H,8-16,18-19H2,1-7H3,(H,49,50,51)/t20-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,36-,37+,38+,39+,40-/m1/s1.

What are the key properties of [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate?

[(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 849.00 g/mol, XLogP of 1.03, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-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-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163177353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).