Isocochlioquinone C
PubChem CID: 76309270
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ISOCOCHLIOQUINONE C, (3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-((2S,4S)-4-methyl-3-oxohexan-2-yl)-2,3,4a,5,6,12a-hexahydro-1H-pyrano(3,2-a)xanthen-12-one, (3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-12-one, CHEMBL2288174, 173355-87-8 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZUVNIFDHVYNAE-AXSAHRJFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.953 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.373 |
| Compound Name | Isocochlioquinone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.589507342857146 |
| Inchi | InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,25,29,31,33H,8-12H2,1-7H3/t14-,15-,18+,19+,25+,27-,28+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)[C@@H](C)C1=CC(=C2C(=O)[C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients