[(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate
PubChem CID: 44410611
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| Compound Synonyms | CHEMBL380951 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C29H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEOCYODYYIGMEL-CFZFHPGQSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.513 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.025 |
| Compound Name | [(2R,3R,4S,5S,7S,9R,12S,14S)-2,3,14-triacetyloxy-7,12-dihydroxy-4,15,16,16-tetramethyl-8-methylidene-5-tricyclo[10.3.1.04,9]hexadec-1(15)-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.557599000000002 |
| Inchi | InChI=1S/C29H42O10/c1-14-20-10-11-29(35)13-22(36-16(3)30)15(2)24(27(29,7)8)25(38-18(5)32)26(39-19(6)33)28(20,9)23(12-21(14)34)37-17(4)31/h20-23,25-26,34-35H,1,10-13H2,2-9H3/t20-,21+,22+,23+,25-,26+,28+,29+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@]3([C@H](CC[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients