(1S,2R,5R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-[(4-methylphenyl)hydrazinesulfonyl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 178716
• Molecular Formular: C36H54N2O4S
• Molecular Mass: 610.88996
• Monoisotopic Mass: 610.38042922
• SMILES: C1[C@H](CC2=C/C(=N/NS(=O)(=O)c3ccc(cc3)C)/C3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C)OC(=O)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2/C(=N\NS(=O)(=O)c2ccc(cc2)C)/C=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C
• InChI: InChI=1S/C36H54N2O4S/c1-23(2)9-8-10-25(4)30-15-16-31-34-32(18-20-36(30,31)7)35(6)19-17-28(42-26(5)39)21-27(35)22-33(34)37-38-43(40,41)29-13-11-24(3)12-14-29/h11-14,22-23,25,28,30-32,34,38H,8-10,15-21H2,1-7H3/b37-33-/t25-,28-,30-,31+,32+,34?,35+,36-/m1/s1
• InChIKey: RBQQZFYOHCDZNN-MLLYIQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-[(4-methylphenyl)hydrazinesulfonyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (1S,2R,5R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-(4-methylphenylhydrazinesulfonyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: 4-Methyl-benzenesulfonic Acid 2-[(3β)-3-(Acetyloxy)cholest-5-en-7-ylidene]hydrazide; p-Toluenesulfonic Acid (3β-Hydroxycholest-5-en-7-ylidene)hydrazide Acetate; 7-p-Toluenesulfonylhydrazide Cholesterol 3-Acetate

Database IDs

• CAS Number: 54201-67-1
• PubChem SID: 164234626
• PubChem CID: 71752616

CALCULATED PROPERTIES

• Acid pKa: 9.821708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.536845
• LogD (pH = 7.4): 8.548175
• Log P: 8.536708
• Molar Refractivity: 174.1262 cm^3
• Polarizability: 69.10483 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T535940

Cholesterol derivative. Used in the preparation of 5,7-diene steroids.