methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
PubChem CID: 44269807
Connections displayed (default: 10).
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| Compound Synonyms | Serpentine, CHEMBL14755, BDBM50047003 |
|---|---|
| Topological Polar Surface Area | 56.0 |
| 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 | 3.0 |
| Iupac Name | methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazoniapentacyclo[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 | 2.9 |
| Molecular Formula | C21H22N2O3+2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYTGDNHDOZPMIW-VBNZEHGJSA-P |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.829 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.159 |
| Compound Name | methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.163 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8720608307692315 |
| 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+2/t12-,15-,16+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5[NH2+]4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients