(1S,3R,4R,7R,9S,10R,13R,14R)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
PubChem CID: 163030125
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,4R,7R,9S,10R,13R,14R)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCWAEXHKHIPFIQ-IVANDREYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.999 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.592 |
| Compound Name | (1S,3R,4R,7R,9S,10R,13R,14R)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5668643999999996 |
| Inchi | InChI=1S/C19H32O3/c1-17(2)7-12(20)8-18(3)15-5-4-11-6-19(15,9-13(11)21)10-14(22)16(17)18/h11-16,20-22H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,18+,19+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)O)O)(C)C)O |
| Nring | 4.0 |
| 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