(+)-Vincadifformine
PubChem CID: 811594
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| Compound Synonyms | (+)-Vincadifformine, Vincadifformine, CHEBI:142834, 15539-10-3, methyl (1S,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate, 2,3-didehydroaspidospermidine-3-carboxylic acid methyl ester, aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methyl ester, methyl (5R,12S,19R)-2,3-didehydroaspidospermidine-3-carboxylate, methyl (1S,12R,19R)-12-ethyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,9-tetraene-10-carboxylate, Methyl 2,3-didehydroaspidospermidine-3-carboxylate, DTXSID201154585, AKOS032949626, FV61611, 2,3-Didehydroaspidospermidine-3-carboxylate methyl ester, Aspidospermidine-3-carboxylate, 2,3-didehydro-, methyl ester, Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methyl ester, (A+/-)-, Methyl (5R,12S,19R)-2,3-didehydroaspidospermidine-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIGFIWJRTMBSRP-NJDAHSKKSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.208 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.228 |
| Compound Name | (+)-Vincadifformine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1103962 |
| Inchi | InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m1/s1 |
| Smiles | CC[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:cmaup_ingredients