(1S,2R,4aS,4bS,7R,10aS)-1-(hydroxymethyl)-7-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-2H-phenanthren-2-ol
PubChem CID: 162863361
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4aS,4bS,7R,10aS)-1-(hydroxymethyl)-7-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-2H-phenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQACSPRYRQAXGF-DNUTWTKLSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.125 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.676 |
| Compound Name | (1S,2R,4aS,4bS,7R,10aS)-1-(hydroxymethyl)-7-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-2H-phenanthren-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3935550000000014 |
| Inchi | InChI=1S/C22H36O5/c1-20(2)26-13-22(12-24,27-20)15-5-6-16-14(10-15)4-8-18-17(16)7-9-19(25)21(18,3)11-23/h4,15-19,23-25H,5-13H2,1-3H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1 |
| Smiles | C[C@@]1([C@@H](CC[C@@H]2[C@@H]1CC=C3[C@H]2CC[C@H](C3)[C@]4(COC(O4)(C)C)CO)O)CO |
| Nring | 4.0 |
| 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