Curassavioside H5
PubChem CID: 101841597
Connections displayed (default: 10).
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| Compound Synonyms | Curassavioside H5, 1035606-26-8 |
|---|---|
| Topological Polar Surface Area | 246.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C57H86O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWIQAVQUXHUXEE-MXWVNINQSA-N |
| Fcsp3 | 0.8245614035087719 |
| Logs | -4.717 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.474 |
| Compound Name | Curassavioside H5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1074.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.58 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1075.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.953656252631578 |
| Inchi | InChI=1S/C57H86O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-17,30-33,36-43,45-52,59,61-64H,18-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,36+,37+,38+,39-,40-,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@]6([C@H](C5)CC[C@@]7([C@@H]6C[C@H]([C@]8([C@@]7(CC[C@]8(C(=O)C)O)O)C)OC(=O)/C=C/C9=CC=CC=C9)O)C)C)C)C)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients