(14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol

• ChemBase ID: 301941
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: C[C@]12CCC3c4ccc(cc4CCC3C1CC[C@@H]2O)O
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CC[C@@H]2O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18-/m0/s1
• InChIKey: VOXZDWNPVJITMN-PAOLREHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Traditional name: (14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• Synonyms: beta-Estradiol; β-雌二醇

Database IDs

• CAS Number: 50-28-2
• EC Number: 200-023-8
• MDL Number: MFCD00003693
• Beilstein Number: 1914275
• Merck Index: 143703

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7454948
• LogD (pH = 7.4): 3.7449908
• Log P: 3.7455013
• Molar Refractivity: 79.9047 cm^3
• Polarizability: 31.30958 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178°C
• Optical Rotation: +79 (c=1 in dioxane)

Safety Information

• RTECS: KG2975000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 45-48
• Safety Statements: 53-20-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Hazard statements: H350
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 99% (dry wt.), ca 3% water