[4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate

C41H64O15S — CID 163122600

About [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate

[4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate (PubChem CID 163122600) has the molecular formula C41H64O15S and a molecular weight of 829.01 g/mol. Its IUPAC name is [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 163122600
• Molecular Formula: C41H64O15S
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.40
• IUPAC Name: [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
• SMILES: CC(C)=CCCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2
• InChI: InChI=1S/C41H64O15S/c1-20(2)10-9-15-40(8,47)33-24-18-39(7)23-11-12-26-37(4,5)27(14-16-38(26,6)22(23)13-17-41(33,39)36(46)53-24)54-35-32(29(43)25(19-51-35)56-57(48,49)50)55-34-31(45)30(44)28(42)21(3)52-34/h10-11,21-22,24-35,42-45,47H,9,12-19H2,1-8H3,(H,48,49,50)
• InChIKey: CAVXLQCKDADHDE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 227.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate (CID 163122600) is [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate is CC(C)=CCCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2.

What is the InChIKey of [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate?

The InChIKey is CAVXLQCKDADHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O15S/c1-20(2)10-9-15-40(8,47)33-24-18-39(7)23-11-12-26-37(4,5)27(14-16-38(26,6)22(23)13-17-41(33,39)36(46)53-24)54-35-32(29(43)25(19-51-35)56-57(48,49)50)55-34-31(45)30(44)28(42)21(3)52-34/h10-11,21-22,24-35,42-45,47H,9,12-19H2,1-8H3,(H,48,49,50).

What are the key properties of [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate?

[4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 829.01 g/mol, XLogP of 3.11, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163122600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).