(4aR,8aR,15bR)-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]quinoline-14-one
PubChem CID: 5702135
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| Compound Synonyms | SR-05000001745, Spectrum_000205, Spectrum2_000077, Spectrum3_000280, Spectrum4_000607, Spectrum5_001761, BSPBio_001760, KBioGR_001134, KBioSS_000685, DivK1c_000536, SPECTRUM1500651, SPBio_000293, CHEMBL3039352, CHEBI:91513, HMS501K18, KBio1_000536, KBio2_000685, KBio2_003253, KBio2_005821, KBio3_001260, NINDS_000536, HMS1921O15, HMS2092G06, Pharmakon1600-01500651, CCG-38367, NSC757408, NSC-757408, SDCCGMLS-0066646.P001, IDI1_000536, SBI-0051577.P003, AB00052142_02, SR-05000001745-1, SR-05000001745-3, SR-05000001745-4, BRD-A09094913-001-01-5, BRD-A09094913-001-03-1, BRD-A09094913-065-01-0, Q27163350, (4aR,8aR,15bR)-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]quinoline-14-one |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,8aR,15bR)-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 | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMGVPVSNSZLJIA-OFYMUHMXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.855 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.629 |
| Compound Name | (4aR,8aR,15bR)-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]quinoline-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3068977999999998 |
| Inchi | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16?,17?,19-,20?,21+/m0/s1 |
| Smiles | C1CN2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3CC2[C@@]61C7=CC=CC=C75 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Source_db:cmaup_ingredients