(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase ID: 205201
• Molecular Formular: C33H45NO11
• Molecular Mass: 631.7105
• Monoisotopic Mass: 631.29926127
• SMILES: [C@@]123[C@H]4[C@](CN([C@@H]1[C@@H]([C@@]1([C@H]5[C@H]([C@@]([C@H]([C@@H]1O)OC)(C[C@@H]25)O)OC(=O)c1ccccc1)OC(=O)C)[C@@H]4OC)C)([C@@H](C[C@@H]3OC)O)COC
• Canonical SMILES: COC[C@@]12CN(C)[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/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21?,22+,23+,24?,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
• InChIKey: XUHJBXVYNBQQBD-QYCJKTAYSA-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)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC Traditional name: mesaconitine

Database IDs

• PubChem SID: 164261111
• PubChem CID: 16401314

CALCULATED PROPERTIES

• Acid pKa: 12.534043
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -4.2969494
• LogD (pH = 7.4): -3.050054
• Log P: -0.90002835
• Molar Refractivity: 157.0561 cm^3
• Polarizability: 63.487507 Å^3
• Polar Surface Area: 153.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds