(1R,11S,12R)-15-methoxy-1-methyl-5,7-dioxa-1-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,16-diol
PubChem CID: 162976130
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,12R)-15-methoxy-1-methyl-5,7-dioxa-1-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C19H20NO5+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVCLYISJHIEWIH-AABGKKOBSA-O |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.563 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.79 |
| Compound Name | (1R,11S,12R)-15-methoxy-1-methyl-5,7-dioxa-1-azoniapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,16-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 342.134 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3544002000000006 |
| Inchi | InChI=1S/C19H19NO5/c1-20-4-3-10-5-14(21)15(23-2)6-11(10)18(20)19(22)12-7-16-17(8-13(12)20)25-9-24-16/h5-8,18-19,22H,3-4,9H2,1-2H3/p+1/t18-,19+,20+/m1/s1 |
| Smiles | C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1[C@H](C4=CC5=C(C=C24)OCO5)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients