Withalongolide C
PubChem CID: 56926114
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Withalongolide C, 11beta-hydroxywithaferin A, SCHEMBL11950389, CHEBI:69108, DTXSID501112122, Q27137449, (4beta,5beta,6beta,11beta,22R)-4,11,27-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione, 1350448-44-0, Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,11,22,27-tetrahydroxy-1-oxo-, I -lactone, (4I(2),5I(2),6I(2),11I(2),22R)- |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,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]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPRPPTFVJBNIPP-VAPFTTHESA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.267 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.963 |
| Compound Name | Withalongolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.221351 |
| Inchi | InChI=1S/C28H38O7/c1-13-9-20(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)22(32)8-7-21(31)27(28,4)24(15)19(30)11-26(17,18)3/h7-8,14-15,17-20,22-24,29-30,32H,5-6,9-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,22-,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(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)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