(12R)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
PubChem CID: 54582909
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1270355 |
|---|---|
| Topological Polar Surface Area | 97.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275 |
| Iupac Name | (12R)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H18F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJHFMIMJGXQEOR-UTONKHPSSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.283 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.343 |
| Compound Name | (12R)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 425.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.109 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 425.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3216258 |
| Inchi | InChI=1S/C18H17NO4.C2HF3O2/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15, 3-2(4,5)1(6)7/h5-7,12,19-20H,2-4,8H2,1H3, (H,6,7)/t12-, /m1./s1 |
| Smiles | COC1=C(C=C2C[C@@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O.C(=O)(C(F)(F)F)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all