[(1S,8R,10R)-9,10-diacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 5322030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,8R,10R)-9,10-diacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLZCQRCTSUSGPM-NILSUXNSSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.813 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.599 |
| Compound Name | [(1S,8R,10R)-9,10-diacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.231742400000003 |
| Inchi | InChI=1S/C31H40O9/c1-16-21(34)13-14-30(7)24(16)26(40-28(36)20-11-9-8-10-12-20)31(37)15-22(35)17(2)23(29(31,5)6)25(38-18(3)32)27(30)39-19(4)33/h8-12,21-22,24-27,34-35,37H,1,13-15H2,2-7H3/t21?,22?,24?,25-,26?,27?,30-,31-/m1/s1 |
| Smiles | CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1O)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients