| CAS Number | 82354-38-9 |
| Catalog Number | AG00G67V(AGN-PC-0ULUGW) |
| Chemical Name | (3S,3'R,3a'S,6'R,8a'S)-2'-Ethyl-1-methoxy-3a',4',8',8a'-tetrahydro-3'H,6'H-spiro[indoline-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2-one |
| IUPAC Name | (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| InChI | InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 |
| InChI Key | BIGABVPVCRHEES-NWPJSNQLSA-N |
| MDL Number | MFCD20260333 |
| Molecular Formula | C19H22N2O3 |
| Molecular Weight | 326.3896 |
| SMILES | C(C)C=1[C@H]2[C@H]3[C@@H](N1)C[C@]1([C@H](OC3)C2)C(N(C2=CC=CC=C21)OC)=O |
| Synonyms | gelsenicine,
GELSENICINE,
82354-38-9,
CHEMBL523429,
Humantenmine,
C19-H22-N2-O3,
ACN-057043,
|
| Complexity | 591 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.396g/mol |
| Monoisotopic Mass | 326.163g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 51.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number