(1S,2R,5S,10R,11S,14S,15S)-14-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol

• ChemBase ID: 165653
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@]1(O)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1)C
• InChI: InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1
• InChIKey: WRWBCPJQPDHXTJ-DTMQFJJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S)-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14S,15S)-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• Synonyms: (3β,17β)-17-(Methyl-d3)-androst-5-ene-3,17-diol; 5,6-Dehydro-17α-methyl-d3 Epiandrosterone

Database IDs

• CAS Number: 99371-94-5
• PubChem SID: 162259786
• PubChem CID: 71315321

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0787537
• LogD (pH = 7.4): 3.078754
• Log P: 3.078754
• Molar Refractivity: 90.1194 cm^3
• Polarizability: 35.651917 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D229722

Epiandrosterone derivative.