(1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 102239798
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@]CC=C)[C@@H]C5)CC[C@H]7[C@][C@H]%11[C@]C)CCC6)))C=O)O))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O4 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | XDEDGBSGSOJBIY-ZVLKMEQASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | stachysic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(=O)OC |
| Compound Name | (1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O4/c1-13-10-22-11-15(13)6-7-17(22)20(3)8-5-9-21(4,19(24)25)18(20)16(12-22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16-,17+,18+,20+,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@H](CC[C@H]2[C@]4([C@H]1[C@@](CCC4)(C)C(=O)O)C)C(=C)C3 |
| 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 Stachys Sylvatica (Plant) Rel Props:Reference:ISBN:9788185042084