(1R,2S,3S,5S,8S,9R,11R,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione
PubChem CID: 10338680
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,5S,8S,9R,11R,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCJQKTJYPZVQBL-UROHRTLPSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.644 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.427 |
| Compound Name | (1R,2S,3S,5S,8S,9R,11R,17R)-3,9,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9862164 |
| Inchi | InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16?,18+,19-,20-/m0/s1 |
| Smiles | CC1(CCC[C@@]23[C@@H]1C(=O)[C@](C2O)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients