Vindolinine, hydrochloride
PubChem CID: 419377
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| Compound Synonyms | Vindolinine, hydrochloride, NSC114348, CHEMBL2007944, NCI60_000319, 11,20-Cycloaspidospermidine-3-carboxylic acid, 6,7-didehydro-, methyl ester |
|---|---|
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 20-methyl-8,16-diazahexacyclo[10.6.1.112,18.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C21H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXEOWLVNPZQDNZ-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Vindolinine, hydrochloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.855197 |
| Inchi | InChI=1S/C21H24N2O2/c1-12-15-11-23-9-5-8-20(12)10-13(18(24)25-2)17-21(15,19(20)23)14-6-3-4-7-16(14)22-17/h3-8,12-13,15,17,19,22H,9-11H2,1-2H3 |
| Smiles | CC1C2CN3CC=CC14C3C25C(C(C4)C(=O)OC)NC6=CC=CC=C56 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all