Scortechinone R
PubChem CID: 44559271
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| Compound Synonyms | Scortechinone R, (2E)-4-((1R,2R,7R,16S,18S)-11-Hydroxy-10-((2S)-2-hydroxy-3-methylbut-3-en-1-yl)-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo(14.4.1.0,.0,.0,.0,)henicosa-4(12),5(9),10,14-tetraen-18-yl)-2-methylbut-2-enoate, (2E)-4-[(1R,2R,7R,16S,18S)-11-Hydroxy-10-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0,.0,.0,.0,]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoate, (Z)-4-((1R,2R,7R,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-16-methoxy-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),10,14-tetraen-18-yl)-2-methylbut-2-enoic acid, (Z)-4-[(1R,2R,7R,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-16-methoxy-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),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid, CHEMBL447070, 863024-43-5 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-4-[(1R,2R,7R,16S,18S)-11-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-16-methoxy-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),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C34H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNSYUDVBSKCUEM-HKNCZPPTSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.809 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.013 |
| Compound Name | Scortechinone R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.081449890909092 |
| Inchi | InChI=1S/C34H40O10/c1-15(2)20(35)12-18-24(36)22-25(37)19-13-32(41-9)14-21-31(7,8)44-33(29(32)40,11-10-16(3)28(38)39)34(19,21)43-27(22)23-26(18)42-17(4)30(23,5)6/h10,13,17,20-21,35-36H,1,11-12,14H2,2-9H3,(H,38,39)/b16-10-/t17-,20?,21-,32-,33-,34+/m1/s1 |
| Smiles | C[C@@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(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