(1R,2R,3S,5R,8R,9R,11R,12R)-8,9,11,12-tetrahydroxy-3-methyl-10-methylidene-3-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one
PubChem CID: 102160571
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3S,5R,8R,9R,11R,12R)-8,9,11,12-tetrahydroxy-3-methyl-10-methylidene-3-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C19H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCLQJJUYAPIFQU-QZSRCEQQSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,3S,5R,8R,9R,11R,12R)-8,9,11,12-tetrahydroxy-3-methyl-10-methylidene-3-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7827312000000002 |
| Inchi | InChI=1S/C19H22O9/c1-7-4-10(20)28-13(7)16(3)5-9-17-6-26-19(25,15(16)17)11(21)8(2)18(17,24)12(22)14(23)27-9/h4,9,11-13,15,21-22,24-25H,2,5-6H2,1,3H3/t9-,11-,12+,13-,15-,16-,17-,18+,19+/m1/s1 |
| Smiles | CC1=CC(=O)O[C@H]1[C@]2(C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients