[(1S,5E,7R,10S,11R,13S)-10-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14,15-trioxatetracyclo[9.2.1.17,10.01,5]pentadec-5-en-13-yl] 2-methylprop-2-enoate
PubChem CID: 163025679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,5E,7R,10S,11R,13S)-10-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14,15-trioxatetracyclo[9.2.1.17,10.01,5]pentadec-5-en-13-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSQJTTOBZDEVIV-RAYRUXAQSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.261 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.099 |
| Compound Name | [(1S,5E,7R,10S,11R,13S)-10-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14,15-trioxatetracyclo[9.2.1.17,10.01,5]pentadec-5-en-13-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6069436000000006 |
| Inchi | InChI=1S/C19H22O7/c1-10(2)14(20)23-13-9-17(5)18(22)7-6-16(4,25-18)8-12-19(13,26-17)11(3)15(21)24-12/h8,13,22H,1,3,6-7,9H2,2,4-5H3/b12-8+/t13-,16+,17+,18-,19+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@@]2([C@@]3(CC[C@@](O3)(/C=C/4\[C@]1(O2)C(=C)C(=O)O4)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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