(1S,2R,10R,11S,15S)-5-ethoxy-2,15-dimethyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-ol

• ChemBase ID: 168299
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: C1CC(=CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1O)C)OCC
• Canonical SMILES: CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CCC1O)C
• InChI: InChI=1S/C21H32O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-19,22H,4,6-12H2,1-3H3/t16-,17-,18-,19?,20-,21-/m0/s1
• InChIKey: BYYWLMCUWKIZIB-UYYGGEKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-5-ethoxy-2,15-dimethyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-5-ethoxy-2,15-dimethyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• Synonyms: 3-Ethoxy-androsta-3,5-dien-17-ol-d3

Database IDs

• CAS Number: 165304-83-6
• PubChem SID: 162262431
• PubChem CID: 71316503

CALCULATED PROPERTIES

• Acid pKa: 19.377699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4658551
• LogD (pH = 7.4): 3.4658551
• Log P: 3.4658551
• Molar Refractivity: 96.4744 cm^3
• Polarizability: 37.331696 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E890452

Labelled Testosterone derivative.