(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

• ChemBase ID: 104086
• Molecular Formular: C34H47NO11
• Molecular Mass: 645.73708
• Monoisotopic Mass: 645.31491133
• SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
• Canonical SMILES: COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC
• InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1
• InChIKey: XFSBVAOIAHNAPC-NPVHKAFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
• IUPAC Traditional name: aconitin
• Synonyms: Acetyl Benzoyl Aconine; ACONITINE

Database IDs

• CAS Number: 302-27-2
• EC Number: 206-121-7
• PubChem SID: 162092427
• PubChem CID: 24832676

CALCULATED PROPERTIES

• Acid pKa: 12.5342245
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -3.971408
• LogD (pH = 7.4): -2.853777
• Log P: -0.5432204
• Molar Refractivity: 161.8047 cm^3
• Polarizability: 65.31721 Å^3
• Polar Surface Area: 153.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 203-204°C

Safety Information

• Storage Condition: 0°C
• RTECS: AR5960000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2X
• Risk Statements: R:26/28
• Safety Statements: S:24-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02154710

Purity: 95% Crystalline