(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-14-ol
PubChem CID: 102317578
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| Compound Synonyms | CHEMBL4094853 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWCBVLWZBWYIRW-KBPBESRZSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.488 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.596 |
| Compound Name | (1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-14-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.937856800000001 |
| Inchi | InChI=1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m0/s1 |
| Smiles | CN1[C@H]2CC3=C([C@@H]1CC4=CC5=C(C=C24)OCO5)C(=C(C=C3)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients