(1S,2S,3S,7S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl acetate

• ChemBase ID: 160609
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C1=CC[C@H]2[C@]([C@H]1O)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@@H](O)C=CC2
• InChI: InChI=1S/C21H32O3/c1-13(22)24-19-10-9-16-15-8-7-14-5-4-6-18(23)21(14,3)17(15)11-12-20(16,19)2/h4,6,14-19,23H,5,7-12H2,1-3H3/t14-,15+,16+,17+,18+,19-,20+,21+/m1/s1
• InChIKey: DKRVGISYZLHNHZ-KFEVXASFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S,7S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-yl acetate
• IUPAC Traditional name: (1S,2S,3S,7S,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-yl acetate
• Synonyms: 5α-Androst-2-ene-1α,17β-diol 17-Αcetate; (1α,5α,17β)-Androst-2-ene-1,17-diol 17-Acetate,; Δ2-Androstene-1α,17β-diol Acetate

Database IDs

• CAS Number: 5846-70-8
• PubChem SID: 162254744
• PubChem CID: 71313396

CALCULATED PROPERTIES

• Acid pKa: 19.294151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5947754
• LogD (pH = 7.4): 3.5947754
• Log P: 3.5947754
• Molar Refractivity: 94.5913 cm^3
• Polarizability: 37.633064 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A637380

Androstene derivative.