(1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol
PubChem CID: 162880777
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQVXUHFOESUWNL-DUWLHNOISA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -5.921 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.981 |
| Compound Name | (1S,4S,6R,7R,12R,13R,16R,18R)-8,8,18-trimethyl-17-methylidene-5-oxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.240774400000001 |
| Inchi | InChI=1S/C22H34O2/c1-13-14(2)21-11-8-17-22(16(21)7-6-15(13)12-21)10-5-9-20(3,4)18(22)19(23)24-17/h14-19,23H,1,5-12H2,2-4H3/t14-,15-,16-,17+,18-,19-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@]35CCCC([C@H]5[C@@H](O4)O)(C)C |
| Nring | 5.0 |
| 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 Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients