(1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
PubChem CID: 25246018
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | UYRCHWLYXIQJKK-HMRRIYTKSA-K |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.144 |
| Formal Charge | -3.0 |
| Monoisotopic Mass | 375.144 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 375.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.5982614 |
| Inchi | InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1 |
| Smiles | C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])C(=O)[O-])O)C(=O)[O-] |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H23O7-3 |
- 1. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients