Radiatin
PubChem CID: 312134
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| Compound Synonyms | RADIATIN, 25873-31-8, NSC220531, NSC 220531, CHEBI:8770, [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate, NSC-220531, NCI60_001833, 9-Hydroxy-3,4a,8-trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno(6,5-b)furan-4-yl 2-methylacrylate, AC1L7KNP, CHEMBL1998462, DTXSID301099683, C09539, Q27108144, 2-Propenoic acid, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-9-hydroxy-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, [3S-(3.alpha.,3a.beta.,4.beta.,4a.alpha.,7a.beta.,8.beta.,9.alpha.,9a.beta.)]-, 2-Propenoic acid, 2-methyl-, (3S,3aS,4S,4aR,7aS,8S,9R,9aS)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-9-hydroxy-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UAGDSHSRQZJWSQ-HYJBFAGTSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.919 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.34 |
| Compound Name | Radiatin |
| 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 | -3.1187490000000007 |
| Inchi | InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all