3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-5,9-dimethyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoic acid
PubChem CID: 10903305
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-5,9-dimethyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPQYREFAGRPQPJ-YDMLNEHTSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.641 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.258 |
| Compound Name | 3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-5,9-dimethyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2799830000000005 |
| Inchi | InChI=1S/C20H32O3/c1-13(2)15-6-10-20-9-5-14(19(4,23)12-20)11-16(20)18(15,3)8-7-17(21)22/h14-16,23H,1,5-12H2,2-4H3,(H,21,22)/t14-,15+,16-,18+,19-,20+/m0/s1 |
| Smiles | CC(=C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@@](C3)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients