[(3R,8R,9S,10S,12S,13R,14S,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 145948648
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| Compound Synonyms | CHEMBL4299317 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(3R,8R,9S,10S,12S,13R,14S,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C58H86O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXYGKQHQSYONAN-XRSDMORPSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -6.712 |
| Rotatable Bond Count | 17.0 |
| Logd | 6.406 |
| Compound Name | [(3R,8R,9S,10S,12S,13R,14S,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1086.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.58 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1087.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.011765737662337 |
| Inchi | InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32-,33+,34-,38-,39+,40+,41-,42-,43+,44+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57-,58+/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]4OC)O[C@@H]5CC[C@]6([C@@H]7C[C@@H]([C@]8([C@](CC[C@]8([C@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)C)C)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients