[(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate
PubChem CID: 162918650
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C32H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUFPLWNOBLGQAX-SHZGQSBMSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.614 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.324 |
| Compound Name | [(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.856603282926831 |
| Inchi | InChI=1S/C32H40O9/c1-17-14-25-24(30(25,6)7)12-13-31(16-37-31)29(39-20(4)34)26-27(18(2)15-32(26,28(17)36)41-21(5)35)40-23-10-8-22(9-11-23)38-19(3)33/h8-11,14,18,24-27,29H,12-13,15-16H2,1-7H3/b17-14+/t18-,24-,25+,26+,27-,29-,31+,32+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC3=CC=C(C=C3)OC(=O)C)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients