[(1R,2S,3E,5S,7S,8E,10R,13S,15R)-2,7,9,10,13-pentaacetyloxy-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
PubChem CID: 163034214
Connections displayed (default: 10).
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| Topological Polar Surface Area | 198.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3E,5S,7S,8E,10R,13S,15R)-2,7,9,10,13-pentaacetyloxy-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C32H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNAKVYPKCFIWHI-NOGJPWOSSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.185 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.264 |
| Compound Name | [(1R,2S,3E,5S,7S,8E,10R,13S,15R)-2,7,9,10,13-pentaacetyloxy-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.540578000000002 |
| Inchi | InChI=1S/C32H44O14/c1-15-26(42-18(4)35)11-24-28(44-20(6)37)10-23(13-41-17(3)34)25(40)12-27(43-19(5)36)16(2)30(45-21(7)38)31(46-22(8)39)29(15)32(24,9)14-33/h10,24-28,31,33,40H,11-14H2,1-9H3/b23-10+,30-16+/t24-,25-,26-,27-,28-,31+,32+/m0/s1 |
| Smiles | CC1=C2[C@H](/C(=C(\[C@H](C[C@@H](/C(=C/[C@@H]([C@@H]([C@@]2(C)CO)C[C@@H]1OC(=O)C)OC(=O)C)/COC(=O)C)O)OC(=O)C)/C)/OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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 Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients