(1S,4R,7R,9R,10S,13R,14R,15R,16R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14,15,16-tetrol
PubChem CID: 162850646
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4R,7R,9R,10S,13R,14R,15R,16R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14,15,16-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRWKBRMHNDCVTG-GSNQPNGXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.518 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.044 |
| Compound Name | (1S,4R,7R,9R,10S,13R,14R,15R,16R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14,15,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0932194 |
| Inchi | InChI=1S/C20H34O5/c1-17(2)8-11(22)9-18(3)13(17)6-7-19-14(18)5-4-12(15(19)23)20(25,10-21)16(19)24/h11-16,21-25H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,18-,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@@H]4O)(CO)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