[(1S)-1-[(1S,2R)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1S,6R,8aS)-6-[(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-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate
PubChem CID: 145948626
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| Compound Synonyms | CHEMBL4299311 |
|---|---|
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(1S)-1-[(1S,2R)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1S,6R,8aS)-6-[(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-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C60H88O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXGMFVJSUTZNST-KHTCPJAZSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.479 |
| Rotatable Bond Count | 22.0 |
| Logd | 3.137 |
| Compound Name | [(1S)-1-[(1S,2R)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1S,6R,8aS)-6-[(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-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1128.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1128.59 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1129.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.349732799999998 |
| Inchi | InChI=1S/C60H88O20/c1-32-54(65)43(67-9)28-51(71-32)78-56-34(3)73-53(30-45(56)69-11)80-57-35(4)74-52(31-46(57)70-12)79-55-33(2)72-50(29-44(55)68-10)76-40-22-24-58(7)39(26-40)19-20-42(62)41(58)27-48(77-49(64)21-18-38-16-14-13-15-17-38)59(8)47(63)23-25-60(59,66)36(5)75-37(6)61/h13-19,21,32-36,40-41,43-46,48,50-57,65-66H,20,22-31H2,1-12H3/b21-18+/t32-,33-,34+,35-,36-,40-,41-,43+,44+,45-,46-,48+,50+,51-,52-,53-,54-,55-,56+,57+,58-,59+,60+/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](C(=O)CC=C6C5)C[C@@H]([C@@]7(C(=O)CC[C@@]7([C@@H](C)OC(=O)C)O)C)OC(=O)/C=C/C8=CC=CC=C8)C)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients