5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

• ChemBase ID: 103239
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2=O
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
• InChIKey: DNXHEGUUPJUMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: unden
• Synonyms: δ1,3,5(10)-Estratrien-3-ol-17-one; 3-Hydroxy-1,3,5(10)-estratrien-17-one; Folliculin; ESTRONE

Database IDs

• CAS Number: 53-16-7
• EC Number: 200-164-5
• PubChem SID: 162090333
• PubChem CID: 698

CALCULATED PROPERTIES

• Acid pKa: 10.326958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3090224
• LogD (pH = 7.4): 4.3085184
• Log P: 4.309029
• Molar Refractivity: 79.0824 cm^3
• Polarizability: 30.7614 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254.5-256 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: KG8575000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 02151077

Crystalline