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

C41H66O16S — CID 162802948

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

[(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate (PubChem CID 162802948) has the molecular formula C41H66O16S and a molecular weight of 847.03 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 162802948
• Molecular Formula: C41H66O16S
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.41
• IUPAC Name: [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
• SMILES: CC(C)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]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]45C)[C@]2(C)CC[C@@]31O
• InChI: InChI=1S/C41H66O16S/c1-20(2)10-9-14-39(8)40(48)17-16-38(7)22-11-12-25-36(4,5)27(13-15-37(25,6)23(22)18-26(42)41(38,40)35(47)56-39)54-34-32(29(44)24(19-52-34)57-58(49,50)51)55-33-31(46)30(45)28(43)21(3)53-33/h18,20-22,24-34,42-46,48H,9-17,19H2,1-8H3,(H,49,50,51)/t21-,22+,24-,25+,26-,27-,28-,29+,30+,31-,32+,33-,34-,37+,38-,39-,40-,41+/m0/s1
• InChIKey: KMZFKBCFEXBJBW-AKSYIYFYSA-N
• XLogP: 2.30
• TPSA: 248.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate (CID 162802948) is [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate is CC(C)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]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]45C)[C@]2(C)CC[C@@]31O.

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

The InChIKey is KMZFKBCFEXBJBW-AKSYIYFYSA-N. The full InChI is InChI=1S/C41H66O16S/c1-20(2)10-9-14-39(8)40(48)17-16-38(7)22-11-12-25-36(4,5)27(13-15-37(25,6)23(22)18-26(42)41(38,40)35(47)56-39)54-34-32(29(44)24(19-52-34)57-58(49,50)51)55-33-31(46)30(45)28(43)21(3)53-33/h18,20-22,24-34,42-46,48H,9-17,19H2,1-8H3,(H,49,50,51)/t21-,22+,24-,25+,26-,27-,28-,29+,30+,31-,32+,33-,34-,37+,38-,39-,40-,41+/m0/s1.

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

[(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 847.03 g/mol, XLogP of 2.30, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R,6S)-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18S)-5,10-dihydroxy-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]-4-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 162802948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).