Tigogenin tosylate

C34H50O5S — CID 587000

IUPAC(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(C)C(CCC4C3CCC3(C)C4CC4OC5(CCC(C)CO5)C(C)C43)C2)cc1
InChIInChI=1S/C34H50O5S/c1-21-6-9-26(10-7-21)40(35,36)39-25-13-15-32(4)24(18-25)8-11-27-28(32)14-16-33(5)29(27)19-30-31(33)23(3)34(38-30)17-12-22(2)20-37-34/h6-7,9-10,22-25,27-31H,8,11-20H2,1-5H3
InChIKeyGJPWNOOUCQYETI-UHFFFAOYSA-N
MW570.84 g/mol
LogP7.52
Rot. Bonds3

About Tigogenin tosylate

Tigogenin tosylate (PubChem CID 587000) has the molecular formula C34H50O5S and a molecular weight of 570.84 g/mol. Its IUPAC name is (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound NameTigogenin tosylate
PubChem CID587000
Molecular FormulaC34H50O5S
Molecular Weight570.84 g/mol
Exact Mass570.34
IUPAC Name(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(C)C(CCC4C3CCC3(C)C4CC4OC5(CCC(C)CO5)C(C)C43)C2)cc1
InChIInChI=1S/C34H50O5S/c1-21-6-9-26(10-7-21)40(35,36)39-25-13-15-32(4)24(18-25)8-11-27-28(32)14-16-33(5)29(27)19-30-31(33)23(3)34(38-30)17-12-22(2)20-37-34/h6-7,9-10,22-25,27-31H,8,11-20H2,1-5H3
InChIKeyGJPWNOOUCQYETI-UHFFFAOYSA-N
XLogP7.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tigogenin tosylate?
The IUPAC name of Tigogenin tosylate (CID 587000) is (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for Tigogenin tosylate?
The canonical SMILES for Tigogenin tosylate is Cc1ccc(S(=O)(=O)OC2CCC3(C)C(CCC4C3CCC3(C)C4CC4OC5(CCC(C)CO5)C(C)C43)C2)cc1.
What is the InChIKey of Tigogenin tosylate?
The InChIKey is GJPWNOOUCQYETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O5S/c1-21-6-9-26(10-7-21)40(35,36)39-25-13-15-32(4)24(18-25)8-11-27-28(32)14-16-33(5)29(27)19-30-31(33)23(3)34(38-30)17-12-22(2)20-37-34/h6-7,9-10,22-25,27-31H,8,11-20H2,1-5H3.
What are the key properties of Tigogenin tosylate?
Tigogenin tosylate has a molecular weight of 570.84 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tigogenin tosylate is sourced from PubChem (CID 587000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).