(1R,4S,7R,9S,10R,13R,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol
PubChem CID: 162976819
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,7R,9S,10R,13R,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAKITPKIZFTDJV-YCAXSKKRSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.012 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.103 |
| Compound Name | (1R,4S,7R,9S,10R,13R,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5531325999999996 |
| Inchi | InChI=1S/C20H32O3/c1-11-13-5-6-15-19(4)10-12(21)9-18(2,3)14(19)7-8-20(15,16(11)22)17(13)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,19+,20+/m1/s1 |
| Smiles | C[C@]12C[C@@H](CC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H]([C@H]3O)C(=C)[C@@H]4O)(C)C)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients