(1S,2S,6R,7R,10S,11S,13R)-2,6-dimethyl-13-propan-2-yl-12,16-dioxapentacyclo[8.5.1.01,10.02,7.011,13]hexadecane-6-carboxylic acid
PubChem CID: 101675273
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3590337 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HZIONIAYUTYFBG-MXEWAXEUSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (1S,2S,6R,7R,10S,11S,13R)-2,6-dimethyl-13-propan-2-yl-12,16-dioxapentacyclo[8.5.1.01,10.02,7.011,13]hexadecane-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6R,7R,10S,11S,13R)-2,6-dimethyl-13-propan-2-yl-12,16-dioxapentacyclo[8.5.1.01,10.02,7.011,13]hexadecane-6-carboxylic acid |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.8858272 |
| Inchi | InChI=1S/C20H30O4/c1-12(2)18-10-11-20-17(4)8-5-7-16(3,15(21)22)13(17)6-9-19(20,24-20)14(18)23-18/h12-14H,5-11H2,1-4H3,(H,21,22)/t13-,14-,16+,17-,18+,19-,20-/m0/s1 |
| Smiles | CC(C)[C@]12CC[C@]34[C@]5(CCC[C@@]([C@@H]5CC[C@@]3([C@H]1O2)O4)(C)C(=O)O)C |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H30O4 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients