CID 5281441
PubChem CID: 5281441
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Enhydrin, 33880-85-2, Methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate, C09405, Q27106482 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCCC2CC2C2CC(C)C(C)C12)C1CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | COC=O)/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H][C@H]%11OC=O)C))))OC=O)[C@]C)O[C@@H]3C)))))))C=C)C=O)O5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C3OC3CCCCCC(OC(O)C3CO3)C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O10 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C3OC3CCC=CCC(OC(=O)C3CO3)C12 |
| Inchi Key | VCBNPTWPJQLHQN-FQAPAZNFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | enhydrin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@@H]1C, C[C@H]1O[C@@]1(C)C(=O)OC |
| Compound Name | CID 5281441 |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 |
| Smiles | C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Enydra Fluctuans (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042053; ISBN:9788185042084