(1R,2S,6R,7R,8S,11R,12R)-2,6,8,12-tetrahydroxy-3,11-dimethyl-4-propan-2-yl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-one
PubChem CID: 118712040
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| Compound Synonyms | CHEMBL3327055 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,6R,7R,8S,11R,12R)-2,6,8,12-tetrahydroxy-3,11-dimethyl-4-propan-2-yl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C26H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPUBWQJQGVMLKS-CRPMSSKNSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -2.941 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.189 |
| Compound Name | (1R,2S,6R,7R,8S,11R,12R)-2,6,8,12-tetrahydroxy-3,11-dimethyl-4-propan-2-yl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-oxatetracyclo[5.5.3.02,6.08,12]pentadec-3-en-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8956828000000012 |
| Inchi | InChI=1S/C26H40O12/c1-11(2)14-7-24(33)22(10-36-20-19(31)18(30)17(29)15(9-27)37-20)8-16(28)38-21(26(24,35)13(14)4)25(34)12(3)5-6-23(22,25)32/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3/t12-,15-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@]1([C@@H]3[C@]4(C(=C(C[C@]4([C@]2(CC(=O)O3)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(C)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients