Jgdysiabwmggaw-xihuizmnsa-
PubChem CID: 10506947
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| Compound Synonyms | JGDYSIABWMGGAW-XIHUIZMNSA-, InChI=1/C28H42O11/c1-12-19(36-13(2)30)9-18-24(38-15(4)32)23-17(11-29)20(37-14(3)31)10-21(34)28(23,8)26(35)25(39-16(5)33)22(12)27(18,6)7/h17-21,23-26,29,34-35H,9-11H2,1-8H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,28-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,10,13-triacetyloxy-7,9-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C28H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGDYSIABWMGGAW-XIHUIZMNSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.747 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.922 |
| Compound Name | Jgdysiabwmggaw-xihuizmnsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.050124600000002 |
| Inchi | InChI=1S/C28H42O11/c1-12-19(36-13(2)30)9-18-24(38-15(4)32)23-17(11-29)20(37-14(3)31)10-21(34)28(23,8)26(35)25(39-16(5)33)22(12)27(18,6)7/h17-21,23-26,29,34-35H,9-11H2,1-8H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,28-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO)OC(=O)C)O)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients