(1S,2S,3S,5R,6R,8R,9S,10S,11S,12R)-13,13-dimethyl-7-methylidene-4,18-dioxahexacyclo[8.6.2.16,9.01,12.02,9.03,5]nonadecane-8,10,11-triol
PubChem CID: 162992530
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3S,5R,6R,8R,9S,10S,11S,12R)-13,13-dimethyl-7-methylidene-4,18-dioxahexacyclo[8.6.2.16,9.01,12.02,9.03,5]nonadecane-8,10,11-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWWAQDJSWWUCSB-ZKNNRJRCSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.417 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.749 |
| Compound Name | (1S,2S,3S,5R,6R,8R,9S,10S,11S,12R)-13,13-dimethyl-7-methylidene-4,18-dioxahexacyclo[8.6.2.16,9.01,12.02,9.03,5]nonadecane-8,10,11-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4980218 |
| Inchi | InChI=1S/C20H28O5/c1-9-10-7-19(15(9)21)13(12-11(10)25-12)18-6-4-5-17(2,3)14(18)16(22)20(19,23)24-8-18/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14-,15-,16+,18-,19+,20-/m1/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H]6[C@H](O6)[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients