(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
PubChem CID: 163032303
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFLHGNCIJOHMBM-XUBFPOGISA-N |
| Fcsp3 | 1.0 |
| Logs | -1.287 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.962 |
| Compound Name | (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.528138 |
| Inchi | InChI=1S/C20H34O2/c1-17(13-21)7-4-8-18(2)15(17)6-10-20-9-5-14(11-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(C)O)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients