4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 127027
• Molecular Formular: C23H34O5
• Molecular Mass: 390.51306
• Monoisotopic Mass: 390.24062419
• SMILES: O=C1OCC(=C1)[C@@H]1[C@@]2([C@](O)(CC1)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
• InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: digoxigenin
• Synonyms: Digoxigenin; 5β,20(22)-Cardenolide-3β,12β,14-triol; Digoxigenin; 异羟基洋地黄毒苷元; 毛地黄叶毒苷; 毛地黄毒苷; 地黄苷元

Database IDs

• CAS Number: 1672-46-4
• EC Number: 216-806-2
• MDL Number: MFCD00871861
• Beilstein Number: 96479
• PubChem SID: 24894245; 162221350
• PubChem CID: 15478
• CHEBI ID: 42098
• CHEMBL: 1153
• Chemspider ID: 14728
• Wikipedia Title: Digoxigenin

CALCULATED PROPERTIES

• Acid pKa: 7.1511164
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8269637
• LogD (pH = 7.4): 1.3943652
• Log P: 1.8365436
• Molar Refractivity: 105.1561 cm^3
• Polarizability: 41.84968 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 °C(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: analytical standard
• Suitability: suitable for 1694 per US EPA

DETAILS

Sigma Aldrich - D9026

包装
100, 500 mg in glass bottle
25 mg in poly bottle