(1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
PubChem CID: 73051
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Np Classifier Class | Grayanotoxane diterpenoids |
| Deep Smiles | O[C@H]C[C@]C[C@@][C@H][C@@H]5O))CC[C@@H]7[C@][C@@H][C@]%12O)CC)C)[C@@H]C5)O)))))C)O))))))C)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H34O6 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWMFRQKICHXLSH-ROASOBKTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.114 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.206 |
| Synonyms | andromedol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3071132000000003 |
| Inchi | InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@]1(C[C@]23C[C@@H]([C@@]4([C@H](C[C@H](C4(C)C)O)[C@@]([C@H]2CC[C@H]1[C@@H]3O)(C)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Ponticum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279