(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl acetate

• ChemBase ID: 132015
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1
• InChIKey: KDPQTPZDVJHMET-XSYGEPLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl acetate
• IUPAC Traditional name: (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl acetate
• Synonyms: 1,3,5(10)-Estratrien-17-one 3-acetate; 3-Acetoxy-1,3,5(10)-estratrien-17-one; Estrone acetate

Database IDs

• CAS Number: 901-93-9
• MDL Number: MFCD00056411
• PubChem SID: 162226292
• PubChem CID: 92846

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2198553
• LogD (pH = 7.4): 4.2198553
• Log P: 4.2198553
• Molar Refractivity: 88.2339 cm^3
• Polarizability: 34.580814 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38-40
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges