(1S,3R,7Z,9S,12S,13R,15R)-13-[(Z)-but-2-en-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
PubChem CID: 162941386
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,7Z,9S,12S,13R,15R)-13-[(Z)-but-2-en-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNOWQNASVNSUCO-NVXYBZNCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.565 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.514 |
| Compound Name | (1S,3R,7Z,9S,12S,13R,15R)-13-[(Z)-but-2-en-2-yl]-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0606172000000007 |
| Inchi | InChI=1S/C20H24O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h6-8,13-14,16,23H,9H2,1-5H3/b10-7-,11-6-/t13-,14-,16-,18+,19+,20+/m0/s1 |
| Smiles | C/C=C(/C)\[C@@]1([C@@]2([C@@H]3[C@@H](O1)C[C@@]4(C(=O)C=C(O4)/C(=C\[C@@H]3OC2=O)/C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients