Withalongolide D
PubChem CID: 56926115
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| Compound Synonyms | Withalongolide D, CHEBI:69109, CHEMBL1934456, SCHEMBL11961320, DTXSID901109729, Q27137450, (3beta,4beta,5beta,6beta,22R)-4,19,27-trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione, 1350448-45-1, Ergost-24-en-26-oic acid, 5,6-epoxy-4,19,22,27-tetrahydroxy-3-methoxy-1-oxo-, I -lactone, (3I(2),4I(2),5I(2),6I(2),22R)- |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| 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]-5-methoxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C29H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGLFAAWROSMYJO-QAYSIJLNSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.803 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.787 |
| Compound Name | Withalongolide D |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.432911400000003 |
| Inchi | InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,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(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)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