NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-
PubChem CID: 5315744
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| Compound Synonyms | NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)-, Catharantin, Catharanthine (Standard), MEGxp0_001781, CHEMBL1418171, ACon1_000017, HY-N0252R, 94444-28-7, HY-N0252, AKOS032428206, NCGC00163649-01, NCGC00385182-01, BRD-A84497915-001-01-6, (6R,6aR)-methyl 7-ethyl-6,6a,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate, Methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT50 |
| Xlogp | 2.8 |
| Molecular Formula | C21H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMKFQVZJOWHHDV-QYWJTTNJSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.099 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.471 |
| Compound Name | NCGC00385182-01_C21H24N2O2_Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (5beta,18beta)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.758297 |
| Inchi | InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1 |
| Smiles | CCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients