Scortechinone T
PubChem CID: 44559273
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| Compound Synonyms | Scortechinone T, (E)-4-((1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo(14.4.1.02,14.02,18.04,12.05,9)henicosa-4(12),5(9),10-trien-18-yl)-2-methylbut-2-enal, (E)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal, CHEMBL504879, 863024-45-7 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C35H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMRUGVMKZFBRLT-PLDPRIQOSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.219 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.507 |
| Compound Name | Scortechinone T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.459722690909092 |
| Inchi | InChI=1S/C35H44O9/c1-17(2)11-12-20-25(37)22-26(38)23-29(40-9)33(41-10)15-21-32(7,8)44-34(30(33)39,14-13-18(3)16-36)35(21,23)43-28(22)24-27(20)42-19(4)31(24,5)6/h11,13,16,19,21,23,29,37H,12,14-15H2,1-10H3/b18-13+/t19-,21-,23+,29+,33+,34-,35-/m1/s1 |
| Smiles | C[C@@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@]([C@H]([C@@H]4C3=O)OC)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C=O)OC)O)CC=C(C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients