(10S,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6-tetraene-5,13,14-triol

• ChemBase ID: 156515
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: C[C@]12CC=C3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
• InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5-6,8,14-17,19-21H,2,4,7,9H2,1H3/t14-,15+,16-,17+,18+/m1/s1
• InChIKey: ZWHFPHWLYUMTGY-WKULXVSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2,4,6-tetraene-5,13,14-triol
• IUPAC Traditional name: (10S,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2,4,6-tetraene-5,13,14-triol
• Synonyms: Estra-1,3,5,9(11)-tetraene-3,16α,17β-triol; 9,11-Didehydrooestriol; 雌甾-1,3,5,9(11)-四烯-3,16α,17β-三醇; 9,11-二脱氢雌三醇

Database IDs

• CAS Number: 246021-20-5
• MDL Number: MFCD04974566
• PubChem SID: 24856953; 162250652
• PubChem CID: 9925903

CALCULATED PROPERTIES

• Acid pKa: 9.571655
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.403715
• LogD (pH = 7.4): 2.4008532
• Log P: 2.4037516
• Molar Refractivity: 82.1162 cm^3
• Polarizability: 31.833637 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-62
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• 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: ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C18H22O3