Scortechinone S
PubChem CID: 44559272
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| Compound Synonyms | Scortechinone S, (Z)-4-((1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-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-enoic acid, (Z)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-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-enoic acid, CHEMBL450478, 863024-44-6 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-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-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URNSFYRCKOZPSO-IHPUXMNESA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -3.768 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.155 |
| Compound Name | Scortechinone S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9640229391304365 |
| Inchi | InChI=1S/C35H44O11/c1-15(2)19(36)13-18-24(37)21-25(38)22-28(42-9)33(43-10)14-20-32(7,8)46-34(30(33)41,12-11-16(3)29(39)40)35(20,22)45-27(21)23-26(18)44-17(4)31(23,5)6/h11,17,19-20,22,28,36-37H,1,12-14H2,2-10H3,(H,39,40)/b16-11-/t17-,19?,20-,22+,28+,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)O)OC)O)CC(C(=C)C)O)(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