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 hydrate

• ChemBase ID: 140168
• Molecular Formular: C23H36O6
• Molecular Mass: 408.52834
• Monoisotopic Mass: 408.25118887
• SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2C[C@H]([C@]2([C@@]1(CC[C@@H]2C1=CC(=O)OC1)O)C)O)O.O
• 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.O
• InChI: InChI=1S/C23H34O5.H2O/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;1H2/t14-,15+,16-,17-,18+,19-,21+,22+,23+;/m1./s1
• InChIKey: GOBOTBUNHUSDHV-FVWXFDTCSA-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 hydrate
• IUPAC Traditional name: digoxigenin hydrate
• Synonyms: Digoxigenin hydrate; 地谷新配基 水合物

Database IDs

• CAS Number: 207226-38-8
• EC Number: 216-806-2
• MDL Number: MFCD15142037
• PubChem SID: 162234412
• PubChem CID: 16219290

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: 205-210 °C(lit.)
• Optical Rotation: [α]23/D +21.9°, c = 2 in methanol

Safety Information

• RTECS: FH5390000
• 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
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H34O5

DETAILS

Sigma Aldrich - D103802

Packaging
100 mg in glass bottle