(1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid
PubChem CID: 11198421
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| Compound Synonyms | CHEMBL462876 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRTJMHJAKRSTRL-CLILRYDISA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,4S,5R,9S,10S,13R,14S,16R)-2-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8195272000000005 |
| Inchi | InChI=1S/C20H30O4/c1-17-7-4-8-18(2,16(22)23)13(17)9-14(21)20-10-11(5-6-12(17)20)19(3)15(20)24-19/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14-,15+,17+,18-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)C)O)(C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients