Strychnogucine C
PubChem CID: 5321534
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Strychnogucine C, SCHEMBL25937979 |
|---|---|
| Topological Polar Surface Area | 56.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C42H42N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYRBFJCNZKRZPT-SUXZVHRBSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.103 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.853 |
| Compound Name | Strychnogucine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.326 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9748270897959195 |
| Inchi | InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24-,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients