(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
PubChem CID: 163078576
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTAIQJCLBFIWFX-LOXDUSFCSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.119 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.687 |
| Compound Name | (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-13-prop-1-en-2-yl-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 | 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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0681436 |
| Inchi | InChI=1S/C19H22O7/c1-9(2)19(23)18(4)15-12(24-16(18)22)5-10(8-20)11-6-14(21)17(3,25-11)7-13(15)26-19/h5-6,12-13,15,20,23H,1,7-8H2,2-4H3/b10-5-/t12-,13-,15-,17+,18+,19+/m0/s1 |
| Smiles | CC(=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)/CO)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients