(1R,3S,6S,10R,12R,13R,16R,19R)-3,10,12,16-tetramethyl-14,15,17-trioxo-18-oxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
PubChem CID: 162853315
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3S,6S,10R,12R,13R,16R,19R)-3,10,12,16-tetramethyl-14,15,17-trioxo-18-oxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYVUCONKFCPKEV-AEJDOVHQSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.325 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.473 |
| Compound Name | (1R,3S,6S,10R,12R,13R,16R,19R)-3,10,12,16-tetramethyl-14,15,17-trioxo-18-oxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.027586800000001 |
| Inchi | InChI=1S/C24H32O6/c1-12-6-5-7-15-9-17(21(27)28)14(3)11-24(15)18-10-16(13(2)8-12)19(25)20(26)23(18,4)22(29)30-24/h9,12-16,18H,5-8,10-11H2,1-4H3,(H,27,28)/t12-,13-,14+,15+,16-,18-,23-,24-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@H]2C=C([C@H](C[C@]23[C@@H]4C[C@H]([C@@H](C1)C)C(=O)C(=O)[C@@]4(C(=O)O3)C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients