5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,9-tetraen-14-one

• ChemBase ID: 104970
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: CC12CCC3C(=CCc4c3ccc(O)c4)C1CCC2=O
• Canonical SMILES: Oc1ccc2c(c1)CC=C1C2CCC2(C1CCC2=O)C
• InChI: InChI=1S/C18H20O2/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,2,6-9H2,1H3
• InChIKey: WKRLQDKEXYKHJB-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),3,5,9-tetraen-14-one
• IUPAC Traditional name: 5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,9-tetraen-14-one
• Synonyms: 7-Dehydroestrone; 1,3,5[10],7-Estratetraen-3-ol-17-one; 3-Hydroxy-1,3,5[10],7-estratetraen-17-one; EQUILIN

Database IDs

• CAS Number: 474-86-2
• EC Number: 207-488-6
• PubChem SID: 162092059
• PubChem CID: 3247

CALCULATED PROPERTIES

• Acid pKa: 9.414163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9033968
• LogD (pH = 7.4): 3.8992908
• Log P: 3.9034495
• Molar Refractivity: 79.932396 cm^3
• Polarizability: 30.675314 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KG6650000

DETAILS

MP Biomedicals - 02157931

Crystalline