(6R)-17,18-dimethoxy-6-prop-1-en-2-yl-2,7,14,21-tetraoxapentacyclo[11.9.0.03,11.04,8.015,20]docosa-1(13),3(11),4(8),9,15,17,19-heptaen-12-one
PubChem CID: 10501591
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-17,18-dimethoxy-6-prop-1-en-2-yl-2,7,14,21-tetraoxapentacyclo[11.9.0.03,11.04,8.015,20]docosa-1(13),3(11),4(8),9,15,17,19-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWIGAXHPCXOLFN-OAHLLOKOSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -6.398 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.117 |
| Compound Name | (6R)-17,18-dimethoxy-6-prop-1-en-2-yl-2,7,14,21-tetraoxapentacyclo[11.9.0.03,11.04,8.015,20]docosa-1(13),3(11),4(8),9,15,17,19-heptaen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.780083866666668 |
| Inchi | InChI=1S/C23H20O7/c1-11(2)15-7-13-14(28-15)6-5-12-21(24)23-20(30-22(12)13)10-27-18-8-16(25-3)17(26-4)9-19(18)29-23/h5-6,8-9,15H,1,7,10H2,2-4H3/t15-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)OC5=CC(=C(C=C5OC4)OC)OC |
| 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 Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients