[(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] 2-methylprop-2-enoate
PubChem CID: 162942650
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| 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] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZOOBTRTICYMBF-XMQOSLDXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.773 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.53 |
| 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] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5434722000000014 |
| Inchi | InChI=1S/C21H26O8/c1-10(2)18(23)26-13-8-21(5)14(28-21)6-7-20(4)17(29-20)16-15(13)12(19(24)27-16)9-25-11(3)22/h13-14,16-17H,1,6-9H2,2-5H3/t13-,14-,16-,17-,20+,21+/m1/s1 |
| Smiles | CC(=C)C(=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 |
| 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