[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate
PubChem CID: 10577632
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| Compound Synonyms | CHEMBL43192 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C26H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMMCRUZQJGEEQT-VBWYYGPTSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.038 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.547 |
| Compound Name | [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6506960000000017 |
| Inchi | InChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H](C3=C([C@H](CC[C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)O)CO)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients