(12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaen-17-ol
PubChem CID: 54581978
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| Compound Synonyms | CHEMBL1270450 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275 |
| Iupac Name | (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaen-17-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H20F3NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDWPFWOECJFSHB-YDALLXLXSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.902 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.313 |
| Compound Name | (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaen-17-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 455.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.119 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 455.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4043870000000007 |
| Inchi | InChI=1S/C19H19NO5.C2HF3O2/c1-22-18-16-11-7-14-13(24-8-25-14)6-9(11)5-12-15(16)10(3-4-20-12)17(21)19(18)23-2, 3-2(4,5)1(6)7/h6-7,12,20-21H,3-5,8H2,1-2H3, (H,6,7)/t12-, /m0./s1 |
| Smiles | COC1=C2C3=CC4=C(C=C3C[C@H]5C2=C(CCN5)C(=C1OC)O)OCO4.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