(1R,4S,5R,9R,10S,11S,13S,14S,16S)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID: 25090692
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| Compound Synonyms | 130217-26-4, AKOS040762803 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CC4CC(CC4C1)C23 |
| Np Classifier Class | Tetracyclic diterpenoids |
| Deep Smiles | OC[C@@]O[C@H]C[C@@H]5C[C@@][C@@H]8O))[C@@H]6[C@]C)CCC[C@@][C@H]6CC%10)))C)C=O)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,9R,10S,11S,13S,14S,16S)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 |
| Inchi Key | UBYHEQLEEXWURW-HSJBFBDPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | adenostemmoic acid g |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC |
| Compound Name | (1R,4S,5R,9R,10S,11S,13S,14S,16S)-16-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O5/c1-17-5-3-6-18(2,16(23)24)13(17)4-7-19-9-11-8-12(14(17)19)25-20(11,10-21)15(19)22/h11-15,21-22H,3-10H2,1-2H3,(H,23,24)/t11-,12+,13+,14+,15+,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@@H]5C[C@H](C3)[C@]([C@H]4O)(O5)CO)(C)C(=O)O |
| 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 Adenostemma Lavenia (Plant) Rel Props:Reference:ISBN:9788172362089