[(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-5,16-diacetyloxy-10-(acetyloxymethyl)-8,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
PubChem CID: 10886794
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-5,16-diacetyloxy-10-(acetyloxymethyl)-8,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C33H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUQKKWHZKNIMHL-YWGIOFSDSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.985 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.016 |
| Compound Name | [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-5,16-diacetyloxy-10-(acetyloxymethyl)-8,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.942774939130438 |
| Inchi | InChI=1S/C33H42O13/c1-16-21(44-18(3)35)13-32(30(5,6)41)24(16)25(38)27(39)31(14-42-17(2)34)22(37)12-23-33(15-43-23,46-19(4)36)26(31)28(32)45-29(40)20-10-8-7-9-11-20/h7-11,21-23,25-28,37-39,41H,12-15H2,1-6H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients