(1S,4R,5S,6S,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
PubChem CID: 11874119
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,5S,6S,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOODLZHDDSGRKL-LQZABQIISA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.456 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.441 |
| Compound Name | (1S,4R,5S,6S,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0029730000000003 |
| Inchi | InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13-,14+,17-,18+/m0/s1 |
| Smiles | CC(C)[C@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients