| CAS Number | 510-22-5 |
| Catalog Number | AG00DLMP(AGN-PC-0S9FYM) |
| Chemical Name | Voacangine |
| IUPAC Name | methyl (1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| InChI | InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1 |
| InChI Key | MMAYTCMMKJYIAM-PHKAQXKASA-N |
| MDL Number | MFCD00077210 |
| Molecular Formula | C22H28N2O3 |
| Molecular Weight | 368.4693 |
| SMILES | [H][C@]12[C@@H](CC)C[C@]3([H])C[C@@]1(C(OC)=O)C4=C(C(C=C(OC)C=C5)=C5N4)CC[N@]2C3 |
| Synonyms | voacangine,
Voacangine,
Carbomethoxyibogaine,
(-)-Voacangine,
510-22-5,
Methyl 12-methoxyibogamine-18-carboxylate,
12-Methoxyibogamine-18-carboxylic acid methyl ester,
SCHEMBL1119055,
CHEBI:141966,
ZINC2555121,
C22H28N2O3,
C22-H28-N2-O3,
CID10361692,
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| Complexity | 598 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 368.21g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 368.477g/mol |
| Monoisotopic Mass | 368.21g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number