Trans-Dihydronarciclasine Peracetate
PubChem CID: 44567049
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| Compound Synonyms | trans-dihydronarciclasine peracetate, ((2S,3R,4S,4aR,11bR)-3,4,7-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-(1,3)dioxolo(4,5-j)phenanthridin-2-yl) acetate, [(2S,3R,4S,4aR,11bR)-3,4,7-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate, CHEMBL518549 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,4aR,11bR)-3,4,7-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H23NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFEHMJDKBKJHRD-WTGKGTDWSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.581 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.994 |
| Compound Name | Trans-Dihydronarciclasine Peracetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 477.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 477.127 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 477.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8184046352941197 |
| Inchi | InChI=1S/C22H23NO11/c1-8(24)31-15-6-13-12-5-14-18(30-7-29-14)20(33-10(3)26)16(12)22(28)23-17(13)21(34-11(4)27)19(15)32-9(2)25/h5,13,15,17,19,21H,6-7H2,1-4H3,(H,23,28)/t13-,15+,17-,19-,21+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C3=C(C4=C(C=C23)OCO4)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all