(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
PubChem CID: 162933952
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H23ClO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NNJJOCIRDTYCJY-NVJIOZQYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.302 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.053 |
| Compound Name | (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 446.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.601726212903227 |
| Inchi | InChI=1S/C23H23ClO7/c1-23(10-24)19(25)7-13-14(31-23)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)30-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3/t18-,19+,20+,23+/m1/s1 |
| Smiles | C[C@@]1([C@H](CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)CCl |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients