(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
PubChem CID: 11439459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDRVUIANJNYFMM-INWTTWQBSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.32 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.926 |
| Compound Name | (1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6492218000000007 |
| Inchi | InChI=1S/C20H28O5/c1-9-10-7-11(21)14-19(4)6-5-12(22)18(2,3)15(19)13(23)17(25)20(14,8-10)16(9)24/h10-12,14-15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11+,12+,14+,15-,17-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients