[(1S,2R,4R,6S,8R,11S)-13-(acetyloxymethyl)-4-methyl-9-methylidene-14-oxo-3,7,15-trioxatetracyclo[10.3.0.02,4.06,8]pentadec-12-en-11-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 15694264
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CC3CC3CC3C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OCC=C)C=O)O[C@H]CC=C)[C@H]O[C@H]3C[C@@][C@@H][C@@H]C%11=CCOC=O)C))))C=O)O5)))))O3))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2OC2CC2OC12 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,6S,8R,11S)-13-(acetyloxymethyl)-4-methyl-9-methylidene-14-oxo-3,7,15-trioxatetracyclo[10.3.0.02,4.06,8]pentadec-12-en-11-yl] 2-(hydroxymethyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O9 |
| Scaffold Graph Node Bond Level | C=C1CCC2=CC(=O)OC2C2OC2CC2OC12 |
| Inchi Key | KERPMFPZLLMCDU-DKCJOIQWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | vernocinerolide-8-o-(4-hydroxymethacrylate) |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(=O)OC, C=C(C)[C@H]1O[C@H]1C, CC1=C(C)COC1=O, CO, COC(C)=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | [(1S,2R,4R,6S,8R,11S)-13-(acetyloxymethyl)-4-methyl-9-methylidene-14-oxo-3,7,15-trioxatetracyclo[10.3.0.02,4.06,8]pentadec-12-en-11-yl] 2-(hydroxymethyl)prop-2-enoate |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O9/c1-9-5-13(28-19(24)10(2)7-22)15-12(8-26-11(3)23)20(25)29-17(15)18-21(4,30-18)6-14-16(9)27-14/h13-14,16-18,22H,1-2,5-8H2,3-4H3/t13-,14-,16+,17-,18+,21+/m0/s1 |
| Smiles | CC(=O)OCC1=C2[C@H](CC(=C)[C@@H]3[C@@H](O3)C[C@@]4([C@@H]([C@H]2OC1=O)O4)C)OC(=O)C(=C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361792