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

• ChemBase ID: 134352
• Molecular Formular: C22H26O5
• Molecular Mass: 370.43884
• Monoisotopic Mass: 370.17802393
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1
• InChIKey: VSHNBNRUBKFQCR-QLDGJZPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(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]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(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]oxy}-4-oxobutanoic acid
• Synonyms: 1,3,5(10)-Estratrien-17-one 3-hemisuccinate; Estrone 3-hemisuccinate

Database IDs

• CAS Number: 58534-72-8
• MDL Number: MFCD00056412
• PubChem SID: 162228628
• PubChem CID: 11870499

CALCULATED PROPERTIES

• Acid pKa: 3.8528337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.393532
• LogD (pH = 7.4): 0.80739814
• Log P: 4.0447183
• Molar Refractivity: 99.1272 cm^3
• Polarizability: 38.802868 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• 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: 2-8°C