Macowine
PubChem CID: 637191
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| Compound Synonyms | Macowine, (4aR,10bS)-Normaritidine, (10bS, 4aR)-normaritidine, AKOS040735105, C21635, 3H,6H-5,10b-ethanophenanthridine-3,8-diol, 4,4a-dihydro-9-methoxy-, (3R,4aR,10bS)-, rel-(3R,4aR,10bS)-9-methoxy-4,4a-dihydro-3H,6H-5,10b-ethanophenanthridine-3,8-diol, InChI=1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m0/s |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,10R,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZTBAJFJEZRQCV-IUIKQTSFSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.494 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.844 |
| Compound Name | Macowine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 273.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.648208 |
| Inchi | InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m0/s1 |
| Smiles | COC1=C(C=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=C1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients