(2S,3S,6R,10R,12R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol
PubChem CID: 10958964
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| Compound Synonyms | CHEMBL464201 |
|---|---|
| Topological Polar Surface Area | 86.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,6R,10R,12R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C18H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INVLOFKFVTTYSR-DQDQBAQVSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.042 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.099 |
| Compound Name | (2S,3S,6R,10R,12R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9855754000000003 |
| Inchi | InChI=1S/C18H21NO6/c1-23-15-7-18-3-2-4-19(18,22)8-12(20)10-5-13-14(25-9-24-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17+,18-,19+/m0/s1 |
| Smiles | COC1=C[C@]23CCC[N@+]2(C[C@@H](C4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)O)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients