Schirubridilactone A
PubChem CID: 46186626
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| Compound Synonyms | schirubridilactone A, (1S,3R,7R,10S,11S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-11,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo(13.12.1.115,22.01,13.03,7.03,10.017,21.025,29)nonacosane-5,14,19,24-tetrone, (1S,3R,7R,10S,11S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-11,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone, CHEMBL1076668, trihydroxy(pentamethyl)[?]tetrone, (1S,3aS,3bR,4R,5aS,7aS,8aR,11aR,13aS,14S,15aR,16aS,16bR,17aR)-3b,4,14-Trihydroxy-1,4,5a,13,13-pentamethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,11S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-11,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWXUKQORMRLSCU-NVIWHHPOSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.232 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.803 |
| Compound Name | Schirubridilactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.646289000000002 |
| Inchi | InChI=1S/C29H36O12/c1-11-16-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-14(9-15(31)39-27)38-23(2,3)17(27)13(30)8-12(26)18(32)29(21,40-16)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16+,17-,19-,21+,24-,25-,26-,27-,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](CC(=O)O7)OC([C@@H]8[C@H](C[C@H]5C(=O)[C@@]4(O2)O6)O)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients