[6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate

C35H54O12S — CID 163117799

About [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate

[6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate (PubChem CID 163117799) has the molecular formula C35H54O12S and a molecular weight of 698.87 g/mol. Its IUPAC name is [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 163117799
• Molecular Formula: C35H54O12S
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.33
• IUPAC Name: [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate
• SMILES: CC1(C)CCC(C2(C)OC(=O)C34C(O)C=C5C(CCC6C5(C)CCC(OC5OCC(OS(=O)(=O)O)C(O)C5O)C6(C)C)C3(C)CCC24)O1
• InChI: InChI=1S/C35H54O12S/c1-30(2)13-11-25(45-30)34(7)22-10-15-33(6)18-8-9-21-31(3,4)24(44-28-27(38)26(37)20(17-43-28)47-48(40,41)42)12-14-32(21,5)19(18)16-23(36)35(22,33)29(39)46-34/h16,18,20-28,36-38H,8-15,17H2,1-7H3,(H,40,41,42)
• InChIKey: ALGDYBGONRDVJC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate (CID 163117799) is [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate is CC1(C)CCC(C2(C)OC(=O)C34C(O)C=C5C(CCC6C5(C)CCC(OC5OCC(OS(=O)(=O)O)C(O)C5O)C6(C)C)C3(C)CCC24)O1.

What is the InChIKey of [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate?

The InChIKey is ALGDYBGONRDVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O12S/c1-30(2)13-11-25(45-30)34(7)22-10-15-33(6)18-8-9-21-31(3,4)24(44-28-27(38)26(37)20(17-43-28)47-48(40,41)42)12-14-32(21,5)19(18)16-23(36)35(22,33)29(39)46-34/h16,18,20-28,36-38H,8-15,17H2,1-7H3,(H,40,41,42).

What are the key properties of [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate?

[6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate has a molecular weight of 698.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-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]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163117799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).