(3S,4S,7R,9S)-14-hydroxy-9-methoxy-5,5,18,18-tetramethyl-7-(3-methylbut-2-enyl)-2,6,17-trioxahexacyclo[11.8.0.03,7.03,11.04,9.016,21]henicosa-1(13),10,14,16(21),19-pentaene-8,12-dione
PubChem CID: 134157512
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| Compound Synonyms | CHEMBL3981033 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4S,7R,9S)-14-hydroxy-9-methoxy-5,5,18,18-tetramethyl-7-(3-methylbut-2-enyl)-2,6,17-trioxahexacyclo[11.8.0.03,7.03,11.04,9.016,21]henicosa-1(13),10,14,16(21),19-pentaene-8,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C28H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRKXYUSCNWBNIZ-CSZVXOJQSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.473 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.383 |
| Compound Name | (3S,4S,7R,9S)-14-hydroxy-9-methoxy-5,5,18,18-tetramethyl-7-(3-methylbut-2-enyl)-2,6,17-trioxahexacyclo[11.8.0.03,7.03,11.04,9.016,21]henicosa-1(13),10,14,16(21),19-pentaene-8,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.362911342857145 |
| Inchi | InChI=1S/C28H30O7/c1-14(2)8-11-27-23(31)26(32-7)13-16-20(30)19-17(29)12-18-15(9-10-24(3,4)33-18)21(19)34-28(16,27)22(26)25(5,6)35-27/h8-10,12-13,22,29H,11H2,1-7H3/t22-,26+,27+,28-/m1/s1 |
| Smiles | CC(=CC[C@]12C(=O)[C@@]3(C=C4[C@]1([C@@H]3C(O2)(C)C)OC5=C(C4=O)C(=CC6=C5C=CC(O6)(C)C)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients