Crinine acetate
PubChem CID: 185262
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| Compound Synonyms | Crinine acetate, 93452-26-7, Krepowine, O-Acetylcrinine, 3-O-Acetylcrinine, DTXSID50918429, 1,2-Didehydrocrinan-3-yl acetate, 3H,6H-5,11b-Ethano(1,3)dioxolo(4,5-j)phenanthridin-3-ol, 4,4a-dihydro-, acetate (ester), (3R-(3alpha,4aalpha,5beta,11bbeta))- |
|---|---|
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEIGSYFTXGPBIB-DQAFQZJZSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.793 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.538 |
| Compound Name | Crinine acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2802320782608696 |
| Inchi | InChI=1S/C18H19NO4/c1-11(20)23-13-2-3-18-4-5-19(17(18)7-13)9-12-6-15-16(8-14(12)18)22-10-21-15/h2-3,6,8,13,17H,4-5,7,9-10H2,1H3/t13-,17+,18?/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2C3(CCN2CC4=CC5=C(C=C43)OCO5)C=C1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients