(1R,2S,6S,7R,12S)-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
PubChem CID: 10760330
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,6S,7R,12S)-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPDDUPUDFYVZHW-QOOKETHRSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.655 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.043 |
| Compound Name | (1R,2S,6S,7R,12S)-12-(2-hydroxypropan-2-yl)-2,6-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.424321 |
| Inchi | InChI=1S/C20H30O5/c1-16(2,23)19-10-11-20(25-24-19)13(12-19)6-7-14-17(3,15(21)22)8-5-9-18(14,20)4/h12,14,23H,5-11H2,1-4H3,(H,21,22)/t14-,17-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@]2([C@H]1CCC3=C[C@@]4(CC[C@@]32OO4)C(C)(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients