Withaphysalin O
PubChem CID: 10436447
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| Compound Synonyms | withaphysalin O, (1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8-ethoxy-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-14-one, (1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-8-ethoxy-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo(10.9.0.02,9.05,9.013,18.018,20)henicos-15-en-14-one, withaphysalin F ethyl ether, CHEMBL446747, rel-(17S,20R,22R)-5 beta,6 beta:18,20-diepoxy-4 beta-hydroxy-18-ethoxy-1-oxowitha-2,24-dienolide |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8-ethoxy-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBKOFWYPSMINIY-MCRWPRFKSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.017 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.258 |
| Compound Name | Withaphysalin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.767086600000001 |
| Inchi | InChI=1S/C30H40O7/c1-6-34-26-29-12-11-18-17(14-24-30(36-24)22(32)10-9-21(31)27(18,30)4)19(29)7-8-20(29)28(5,37-26)23-13-15(2)16(3)25(33)35-23/h9-10,17-20,22-24,26,32H,6-8,11-14H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,26?,27+,28-,29-,30-/m1/s1 |
| Smiles | CCOC1[C@]23CC[C@H]4[C@H]([C@@H]2CC[C@@H]3[C@](O1)(C)[C@H]5CC(=C(C(=O)O5)C)C)C[C@@H]6[C@]7([C@@]4(C(=O)C=C[C@@H]7O)C)O6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acnistus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients