(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8-tetraen-14-one

• ChemBase ID: 134325
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4C=C[C@H]3[C@@H]1CCC2=O)O
• Canonical SMILES: Oc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=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/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
• InChIKey: WTRRIQCGCGCMQA-CBZIJGRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,8-tetraen-14-one
• IUPAC Traditional name: 6-dehydroestrone
• Synonyms: 1,3,5(10),6-Estra-tetra-en-3-ol-17-one; 3-Hydroxy-1,3,5(10),6-estra-tetra-en-17-one; 6-Dehydroestrone

Database IDs

• CAS Number: 2208-12-0
• MDL Number: MFCD00056393
• PubChem SID: 162228602; 24893865
• PubChem CID: 102225

CALCULATED PROPERTIES

• Acid pKa: 9.668369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.029778
• LogD (pH = 7.4): 4.027486
• Log P: 4.0298076
• Molar Refractivity: 80.199 cm^3
• Polarizability: 30.674019 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98%