[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',13'-diacetyloxy-9',10'-dihydroxy-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: 5316389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',13'-diacetyloxy-9',10'-dihydroxy-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 | 3.0 |
| Molecular Formula | C33H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUZMVXGVKRSZSO-OGINUQEHSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.635 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.27 |
| Compound Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',13'-diacetyloxy-9',10'-dihydroxy-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 | 582.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.926692285714288 |
| Inchi | InChI=1S/C33H42O9/c1-18-23(40-19(2)34)16-22-28(41-20(3)35)29-32(6,30(38)27(37)26(18)31(22,4)5)15-14-24(33(29)17-39-33)42-25(36)13-12-21-10-8-7-9-11-21/h7-13,22-24,27-30,37-38H,14-17H2,1-6H3/b13-12+/t22-,23-,24-,27+,28+,29-,30-,32+,33-/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)O)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