3-hydroxy-6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyloxan-4-yl acetate

• ChemBase ID: 131745
• Molecular Formular: C43H66O14
• Molecular Mass: 806.97574
• Monoisotopic Mass: 806.44525679
• SMILES: CC1C(C(CC(O1)OC1C(OC(CC1O)OC1C(OC(CC1O)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C)C)C)OC(=O)C)O
• Canonical SMILES: CC(=O)OC1CC(OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C
• InChI: InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3
• InChIKey: HPMZBILYSWLILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyloxan-4-yl acetate
• IUPAC Traditional name: 3-hydroxy-6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyloxan-4-yl acetate
• Synonyms: Digitoxin monoacetate; Acetyldigitoxin

Database IDs

• CAS Number: 25395-32-8
• EC Number: 246-942-8
• MDL Number: MFCD00151402
• PubChem SID: 162226022
• PubChem CID: 1997

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 4.029699
• LogD (pH = 7.4): 3.6162667
• Log P: 4.038617
• Molar Refractivity: 200.8688 cm^3
• Polarizability: 82.196144 Å^3
• Polar Surface Area: 188.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: IH2870000
• 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: 22-36/37/39-45
• RID/ADR: UN 2811 6.1/PG 1

DETAILS

Sigma Aldrich - A7901

Quality
Ratio of α:β forms approx. 2:1