[(1S,4R,5R,6S,8R,9S,10S,13S,14R,15S,17R,19R,22R)-14-formyl-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-22-yl] acetate
PubChem CID: 162660158
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| Compound Synonyms | CHEMBL4762870 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,4R,5R,6S,8R,9S,10S,13S,14R,15S,17R,19R,22R)-14-formyl-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-22-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C28H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRMHKSASQFGDNA-OBCWXTKZSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.5 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.813 |
| Compound Name | [(1S,4R,5R,6S,8R,9S,10S,13S,14R,15S,17R,19R,22R)-14-formyl-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-22-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.105241000000001 |
| Inchi | InChI=1S/C28H32O9/c1-13(30)33-21-17-10-27-9-6-15-16(28(27,12-29)24(21)36-26(3,35-17)37-27)7-8-25(2)19(22-23(34-22)20(15)25)14-4-5-18(31)32-11-14/h4-5,11-12,15-17,19-24H,6-10H2,1-3H3/t15-,16+,17-,19+,20+,21-,22-,23+,24-,25-,26-,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2C[C@@]34CC[C@@H]5[C@@H]([C@]3([C@@H]1O[C@@](O2)(O4)C)C=O)CC[C@]6([C@@H]5[C@H]7[C@@H]([C@@H]6C8=COC(=O)C=C8)O7)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients