CID 20842
PubChem CID: 20842
Connections displayed (default: 10).
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| Compound Synonyms | Spectrum_000240, SpecPlus_000225, Spectrum2_000557, Spectrum3_000232, Spectrum4_001529, Spectrum5_000038, BSPBio_001903, KBioGR_001938, KBioSS_000720, SPECTRUM201662, DivK1c_006321, SPBio_000633, KBio1_001265, KBio2_000720, KBio2_003288, KBio2_005856, KBio3_001403, CCG-38725, NCGC00178915-01, PD118961, SR-05000002651, SR-05000002651-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Np Classifier Class | Grayanotoxane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | CC=O)O[C@@H]CCC[C@@H]C6C[C@@H]O)[C@][C@H][C@]7C)O))C[C@@H]C5C)C))O))))O))))C[C@@]7C)O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4R,6S,8S,9R,10R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36O7 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXCYBYJXCJWMRY-RSJQAJMGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.416 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.302 |
| Synonyms | acetylandromedol, andromedotoxin, grayanotoxin i |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | CID 20842 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| 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 | -2.7948426000000004 |
| Inchi | InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12?,13-,14-,15-,16+,17+,19+,20+,21?,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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