[4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate

C33H54O11S — CID 53462703

About [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate

[4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate (PubChem CID 53462703) has the molecular formula C33H54O11S and a molecular weight of 658.85 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate
• PubChem CID: 53462703
• Molecular Formula: C33H54O11S
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.34
• IUPAC Name: [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate
• SMILES: CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CC(OC6OC(C)C(OS(=O)(=O)O)C(O)C6O)C5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C33H54O11S/c1-16-8-11-33(40-15-16)17(2)26-24(43-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)42-30-28(36)27(35)29(18(3)41-30)44-45(37,38)39/h16-30,34-36H,6-15H2,1-5H3,(H,37,38,39)
• InChIKey: VEBWDEUHONOFKN-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate?

The IUPAC name of [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate (CID 53462703) is [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate?

The canonical SMILES for [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate is CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CC(OC6OC(C)C(OS(=O)(=O)O)C(O)C6O)C5(C)C4CCC3(C)C1C2C.

What is the InChIKey of [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate?

The InChIKey is VEBWDEUHONOFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O11S/c1-16-8-11-33(40-15-16)17(2)26-24(43-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)42-30-28(36)27(35)29(18(3)41-30)44-45(37,38)39/h16-30,34-36H,6-15H2,1-5H3,(H,37,38,39).

What are the key properties of [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate?

[4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 658.85 g/mol, XLogP of 3.44, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-2-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 53462703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).