[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-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-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
PubChem CID: 145948616
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| Compound Synonyms | CHEMBL4299301 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-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-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C64H91NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNJZLADYVQXRLV-GBPYWGGOSA-N |
| Fcsp3 | 0.734375 |
| Logs | -4.912 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.309 |
| Compound Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-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-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1193.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1193.61 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1194.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.274368388235294 |
| Inchi | InChI=1S/C64H91NO20/c1-35-55(67)44(72-8)29-52(76-35)83-57-37(3)78-54(31-46(57)74-10)85-58-38(4)79-53(32-47(58)75-11)84-56-36(2)77-51(30-45(56)73-9)81-43-22-23-60(6)42(28-43)21-24-63(70)48(60)33-49(82-50(66)20-19-40-16-13-12-14-17-40)61(7)62(69,25-26-64(61,63)71)39(5)80-59(68)41-18-15-27-65-34-41/h12-21,27,34-39,43-49,51-58,67,69-71H,22-26,28-33H2,1-11H3/b20-19+/t35-,36-,37+,38-,39-,43-,44+,45+,46-,47-,48+,49+,51+,52-,53-,54-,55-,56-,57+,58+,60-,61+,62+,63-,64+/m0/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@H](C)OC(=O)C9=CN=CC=C9)O)C)OC(=O)/C=C/C1=CC=CC=C1)C)C)C)C)OC)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients