(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-4,5,13,14-tetrol

• ChemBase ID: 133903
• Molecular Formular: C18H24O4
• Molecular Mass: 304.38076
• Monoisotopic Mass: 304.16745925
• SMILES: C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O)O
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1cc(c(c2)O)O
• InChI: InChI=1S/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3/t10-,11+,13-,16+,17-,18-/m0/s1
• InChIKey: ZUGCDOZAVASBQT-SLVREZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-4,5,13,14-tetrol
• IUPAC Traditional name: (1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-4,5,13,14-tetrol
• Synonyms: 1,3,5(10)-Estratriene-2,3,16α,17β-tetrol; 2,3,16α,17β-Tetrahydroxy-1,3,5(10)-estratriene; 2-Hydroxyestriol

Database IDs

• CAS Number: 1232-80-0
• MDL Number: MFCD00056550
• PubChem SID: 24895695; 162228180
• PubChem CID: 10335195

CALCULATED PROPERTIES

• Acid pKa: 9.670306
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.3670032
• LogD (pH = 7.4): 2.3647223
• Log P: 2.3670323
• Molar Refractivity: 83.2471 cm^3
• Polarizability: 32.54397 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)