[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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: 102165348
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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 | 4.3 |
| Molecular Formula | C50H67NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLOMIRTZSBSGEW-NBXFTRSQSA-N |
| Fcsp3 | 0.66 |
| Logs | -4.808 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.9 |
| Compound Name | [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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 | 905.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 905.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 906.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.385605184615386 |
| Inchi | InChI=1S/C50H67NO14/c1-29-43(53)36(58-6)25-42(60-29)65-44-30(2)61-41(26-37(44)59-7)63-35-18-19-46(4)34(24-35)17-20-49(56)38(46)27-39(64-40(52)16-15-32-12-9-8-10-13-32)47(5)48(55,21-22-50(47,49)57)31(3)62-45(54)33-14-11-23-51-28-33/h8-17,23,28-31,35-39,41-44,53,55-57H,18-22,24-27H2,1-7H3/b16-15+/t29-,30-,31+,35+,36-,37+,38-,39-,41+,42+,43-,44-,46+,47-,48-,49+,50-/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]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)([C@H](C)OC(=O)C7=CN=CC=C7)O)C)OC(=O)/C=C/C8=CC=CC=C8)C)C)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Urucurana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Randia Formosa (Plant) Rel Props:Source_db:cmaup_ingredients