Withalongolide G
PubChem CID: 56926118
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| Compound Synonyms | Withalongolide G, CHEBI:69126, CHEMBL1934459, SCHEMBL11950388, DTXSID401108588, 2,3-dihydro-19-hydroxy-3beta-O-sulfatewithaferin A, Q27137466, (3beta,4beta,5beta,6beta,22R)-4,19,27-trihydroxy-1,26-dioxo-5,6:22,26-diepoxyergost-24-en-3-yl hydrogen sulfate, 1350448-48-4, Ergost-24-en-26-oic acid, 5,6-epoxy-4,19,22,27-tetrahydroxy-1-oxo-3-(sulfooxy)-, I -lactone, (3I(2),4I(2),5I(2),6I(2),22R)- |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H40O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | COBSTJNYJHEYIM-WQWZRYHASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.133 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.246 |
| Compound Name | Withalongolide G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.229 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.229 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1967408000000015 |
| Inchi | InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OS(=O)(=O)O)CO)O5)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients