Anthopogochromane
PubChem CID: 46872460
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ANTHOPOGOCHROMANE, (1S,9S,13R,14S,15R)-3-hydroxy-5,9,13-trimethyl-14-(3-methylbutanoyl)-8-oxatetracyclo(7.5.1.02,7.013,15)pentadeca-2(7),3,5-triene-4-carboxylic acid, (1S,9S,13R,14S,15R)-3-hydroxy-5,9,13-trimethyl-14-(3-methylbutanoyl)-8-oxatetracyclo[7.5.1.02,7.013,15]pentadeca-2(7),3,5-triene-4-carboxylic acid, CHEMBL1172600 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9S,13R,14S,15R)-3-hydroxy-5,9,13-trimethyl-14-(3-methylbutanoyl)-8-oxatetracyclo[7.5.1.02,7.013,15]pentadeca-2(7),3,5-triene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVPXOZYNMYVDJM-XAZGASFZSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.452 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.413 |
| Compound Name | Anthopogochromane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.104397028571429 |
| Inchi | InChI=1S/C23H30O5/c1-11(2)9-13(24)18-17-16-14(10-12(3)15(19(16)25)21(26)27)28-23(5)8-6-7-22(18,4)20(17)23/h10-11,17-18,20,25H,6-9H2,1-5H3,(H,26,27)/t17-,18+,20-,22+,23+/m1/s1 |
| Smiles | CC1=CC2=C([C@@H]3[C@@H]([C@]4([C@@H]3[C@@](O2)(CCC4)C)C)C(=O)CC(C)C)C(=C1C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients