CID 3324650
PubChem CID: 3324650
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| Compound Synonyms | Serpentine, NSC407301, 18786-24-8, Methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate, 3,5,6-Tetradehydroajmalicine, CHEMBL1994588, AAA64218, BCP26185, TAA78624, NCI60_003872, NS00048815, Oxayohimbanium,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, (19.alpha.)-, methyl (15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate |
|---|---|
| Topological Polar Surface Area | 55.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H21N2O3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYTGDNHDOZPMIW-UHFFFAOYSA-O |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.14 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.569 |
| Compound Name | CID 3324650 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 349.155 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.184742 |
| Inchi | InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1 |
| Smiles | CC1C2C[N+]3=C(CC2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients