[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-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: 44566381
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| Compound Synonyms | CHEMBL507509 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 91.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-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 | 5.4 |
| Molecular Formula | C70H103NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKGCDJXGNXNFHF-AOHBUSHRSA-N |
| Fcsp3 | 0.7571428571428571 |
| Logs | -4.722 |
| Rotatable Bond Count | 26.0 |
| Logd | 3.473 |
| Compound Name | [(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4R,5R,6R)-5-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-4-methoxy-6-methyloxan-2-yl]methoxymethyl]-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 | 1277.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1277.71 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1278.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.569684617582416 |
| Inchi | InChI=1S/C70H103NO20/c1-41-53(38-82-35-50-29-57(79-9)54(42(2)85-50)39-84-37-52-31-59(81-11)64(73)44(4)87-52)56(78-8)30-51(86-41)36-83-40-55-43(3)88-63(32-58(55)80-10)90-49-22-23-66(6)48(28-49)21-24-69(76)60(66)33-61(91-62(72)20-19-46-16-13-12-14-17-46)67(7)68(75,25-26-70(67,69)77)45(5)89-65(74)47-18-15-27-71-34-47/h12-21,27,34,41-45,49-61,63-64,73,75-77H,22-26,28-33,35-40H2,1-11H3/b20-19+/t41-,42-,43-,44-,45-,49+,50-,51-,52-,53-,54-,55-,56+,57-,58+,59+,60-,61-,63+,64-,66+,67-,68-,69+,70-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)COC[C@@H]2[C@H](O[C@H](C[C@@H]2OC)COC[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)([C@@H](C)OC(=O)C8=CN=CC=C8)O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)C)OC)COC[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O)OC |
| 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