[(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate
PubChem CID: 101613414
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC=O)C)))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 |
| Inchi Key | ABTIPEBPCWBGPQ-IAGNTRGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | javanicin u |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC(=CC)C(C)=O |
| Compound Name | [(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-15-yl] acetate |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| 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 |
| Inchi | InChI=1S/C23H32O8/c1-10-7-13(29-6)19(27)21(3)12(10)8-15-22(4)14(9-16(25)31-15)23(5,28)20(30-11(2)24)17(26)18(21)22/h7,10,12,14-15,17-18,20,26,28H,8-9H2,1-6H3/t10-,12+,14-,15-,17+,18-,20-,21+,22-,23+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OC(=O)C)O)C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461