Podolactone B,2-deepoxy-15,16-dideoxy-
PubChem CID: 54607199
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| Compound Synonyms | Nagilactone E, 36895-12-2, NSC245351, NSC-245351, Podolactone B,2-deepoxy-15,16-dideoxy- |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4R,5R,10S,13S,14R)-13-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOTPYRMNAYGVBN-NBUGORRBSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -4.22 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.134 |
| Compound Name | Podolactone B,2-deepoxy-15,16-dideoxy- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7341490000000004 |
| Inchi | InChI=1S/C19H24O6/c1-8(2)14-19-9(7-11(21)23-14)17(3)6-5-10(20)18(4)13(17)12(15(19)25-19)24-16(18)22/h7-8,10,12-15,20H,5-6H2,1-4H3/t10-,12-,13?,14+,15+,17+,18-,19+/m0/s1 |
| Smiles | CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4C5[C@@](C3=CC(=O)O1)(CC[C@@H]([C@@]5(C(=O)O4)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients