Withalongolide E
PubChem CID: 56926116
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| Compound Synonyms | Withalongolide E, CHEBI:69110, CHEMBL1934457, SCHEMBL11961909, DTXSID301107925, Q27137451, (3beta,4beta,5beta,6beta,11beta,22R)-4,11,27-trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione, 1350448-46-2 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C29H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQCUJCHQCVDHTF-OAWRJLTLSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.989 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.69 |
| Compound Name | Withalongolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.076811400000002 |
| Inchi | InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)O)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