[(1R,2R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 145972737
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| Compound Synonyms | CHEMBL4214472 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPIHEQBCNMMKRS-MBAMWYQGSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.769 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.497 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.027103000000002 |
| Inchi | InChI=1S/C26H36O9/c1-11-18(31)10-19(33-13(3)27)26(8)20(11)22(32)16-9-17(30)12(2)21(25(16,6)7)23(34-14(4)28)24(26)35-15(5)29/h16,18-20,22-24,31-32H,1,9-10H2,2-8H3/t16-,18-,19-,20-,22+,23+,24-,26+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)OC(=O)C)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