(1S,2S,4S,7S,9R,11R,13R)-13-hydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
PubChem CID: 162880232
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4S,7S,9R,11R,13R)-13-hydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZYCFPQDVLVQIF-XNSVGLNPSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.335 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.948 |
| Compound Name | (1S,2S,4S,7S,9R,11R,13R)-13-hydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4383280000000003 |
| Inchi | InChI=1S/C20H28O4/c1-10-8-13-12(18(13,3)4)6-7-19(5)17(24-19)14-15(21)11(2)9-20(14,23)16(10)22/h9-10,12-14,17,23H,6-8H2,1-5H3/t10-,12+,13-,14+,17+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)CC[C@]3([C@@H](O3)[C@@H]4C(=O)C(=C[C@@]4(C1=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients