5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

• ChemBase ID: 106166
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3
• InChIKey: FMGSKLZLMKYGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one
• IUPAC Traditional name: 3-β-hydroxy-5-androsten-17-one
• Synonyms: 3-beta-Hydroxy-5-androsten-17-one; Androstenolone; 17-Chetovis; trans-Dehydroandrosterone; DHEA; Diandron, 17-Hormoforin; Prasterone; Psicosterone; DEHYDROEPIANDROSTERONE

Database IDs

• CAS Number: 53-43-0
• EC Number: 200-175-5
• PubChem SID: 162087304
• PubChem CID: 76

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.361705
• LogD (pH = 7.4): 3.361705
• Log P: 3.361705
• Molar Refractivity: 84.6589 cm^3
• Polarizability: 33.260063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: BV8396000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:26-36