Sulfocostunolide A
PubChem CID: 71355856
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| Compound Synonyms | Sulfocostunolide A, 1016983-51-9, [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid, Azuleno[4,5-b]furan-3-methanesulfonic acid, dodecahydro-6,9-bis(methylene)-2-oxo-, (3S,3aS,6aR,9aR,9bS)-, 11-epi-Sulfocostunolide B, 13-Sulfodihydrodehydrocostus lactone, DTXSID00780092, AKOS040762382, FS-10072, F92743, [(3S,3AS,6AR,9AR,9BS)-6,9-DIMETHYLIDENE-2-OXO-OCTAHYDRO-3H-AZULENO[4,5-B]FURAN-3-YL]METHANESULFONIC ACID, [(3S,3aS,6aR,9aR,9bS)-6,9-Dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methanesulfonic acid |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H20O5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDSMFDGIKYVJPL-PEDHHIEDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.33 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.349 |
| Compound Name | Sulfocostunolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.103 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.103 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3251994000000002 |
| Inchi | InChI=1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12-,13-,14-/m0/s1 |
| Smiles | C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients