(2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
PubChem CID: 100699
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| Compound Synonyms | NSC 349949, Podolactone B, 1,2-deepoxy-3,16-dideoxy-2,3-epoxy-16-(methylsulfinyl)-, (2beta,3beta,15R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CC2C2CC(C)C4C5CC5CC(C24)C3C1 |
| Np Classifier Class | Nagilactone diterpenoids |
| Deep Smiles | CS=O)C[C@@][C@H]OC=O)C=C[C@@]6O[C@@H]3COC=O)[C@@][C@H]5[C@]%10C)C[C@H][C@@H]6O3))))))C)))))))))))))O)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C3CC4OC4C4C(O)OC(C34)C3OC23CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O8S |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CC4OC4C4C(=O)OC(C34)C3OC23CO1 |
| Inchi Key | SZWRHPLVENMBBZ-MHTREMEFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | podolactone c |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, CS(C)=O, C[C@@H]1O[C@@H]1C, C[C@H]1O[C@]12COC(=O)C=C2C |
| Compound Name | (2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione |
| Exact Mass | 424.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.119 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O8S/c1-17-6-8-13(25-8)19(3)12(17)11(27-16(19)22)14-20(28-14)9(17)5-10(21)26-15(20)18(2,23)7-29(4)24/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11?,12+,13-,14+,15+,17+,18-,19+,20-,29?/m0/s1 |
| Smiles | C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1C([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)C)O)O5)OC4=O)C |
| 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 Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042084