[(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
PubChem CID: 101366551
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQJDEKSQQRKNEE-SFVCMNKQSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.146 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.131 |
| Compound Name | [(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.753040200000002 |
| Inchi | InChI=1S/C28H34O9/c1-14(29)34-18-11-17-24(2,3)36-19(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,37-22)27(18,20)6/h7-10,13,16-18,20-22,30H,11-12H2,1-6H3/t16-,17-,18+,20+,21-,22+,25-,26-,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)OC2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(C[C@@H]3O)C)C6=COC=C6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients