(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-6-[(phenylsulfanyl)methyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 174073
• Molecular Formular: C27H36O2S
• Molecular Mass: 424.63854
• Monoisotopic Mass: 424.24360139
• SMILES: C1C(=O)C(=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C)CSc1ccccc1
• Canonical SMILES: O=C1CC[C@]2(C(=C1CSc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C27H36O2S/c1-25-14-13-24(28)20(17-30-18-7-5-4-6-8-18)21(25)10-9-19-22(25)11-15-26(2)23(19)12-16-27(26,3)29/h4-8,19,22-23,29H,9-17H2,1-3H3/t19-,22+,23+,25+,26+,27+/m1/s1
• InChIKey: ZTHICPNHMULZDY-AYEIPMSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-6-[(phenylsulfanyl)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-6-[(phenylsulfanyl)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: (17β)-17-Hydroxy-17-methyl-4-[(phenylthio)methyl]-androst-4-en-3-one; 17α-Methyl-4-[(phenylthio)methyl]testosterone

Database IDs

• CAS Number: 71507-77-2
• PubChem SID: 164229983
• PubChem CID: 54565158

CALCULATED PROPERTIES

• Acid pKa: 19.882269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.777041
• LogD (pH = 7.4): 5.7770414
• Log P: 5.7770414
• Molar Refractivity: 125.8046 cm^3
• Polarizability: 49.60297 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M324800

Testosterone (T155000) derivative.