CAS 302-27-2|Acetyl Benzoyl Aconine|(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}....

General Information

Structure

Molecular Formula

C₃₄H₄₇NO₁₁

Molecular Mass

645.73708

Exact Mass

645.31491133

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

12.5342245

H Acceptors

H Donor

LogD (pH = 5.5)

-3.971408

LogD (pH = 7.4)

-2.853777

Log P

-0.5432204

Molar Refractivity

161.8047

Polarizability

65.31721

Polar Surface Area

153.45

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Acetyl Benzoyl AconineACONITINE

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

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID