[(1R,2R,4S,7R,9S,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 4-hydroxypent-3-enoate
PubChem CID: 163084609
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4S,7R,9S,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 4-hydroxypent-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNFFTJOYSZQICG-UQVWTVIVSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.807 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.055 |
| Compound Name | [(1R,2R,4S,7R,9S,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 4-hydroxypent-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3171334000000017 |
| Inchi | InChI=1S/C22H28O9/c1-11(23)5-6-16(25)28-14-9-22(4)15(30-22)7-8-21(3)19(31-21)18-17(14)13(20(26)29-18)10-27-12(2)24/h5,14-15,18-19,23H,6-10H2,1-4H3/t14-,15-,18-,19-,21+,22+/m1/s1 |
| Smiles | CC(=CCC(=O)O[C@@H]1C[C@]2([C@H](O2)CC[C@]3([C@H](O3)[C@H]4C1=C(C(=O)O4)COC(=O)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients