[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163007961
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRKLDODSWMIKBO-NDWDQUPYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.782 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.086 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4073740666666685 |
| Inchi | InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-30(43-21(3)37)31-34(7,32(44-22(4)38)29(40)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13+/t24-,25-,26-,29+,30+,31-,32-,34+,35+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients