[(1R)-1-[(1R,2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1R,6S,8aR)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,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-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate
PubChem CID: 162885012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1R)-1-[(1R,2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1R,6S,8aR)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,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-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C53H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJWOQTDHUGTWRL-ZYGSDHGCSA-N |
| Fcsp3 | 0.7358490566037735 |
| Logs | -2.233 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.809 |
| Compound Name | [(1R)-1-[(1R,2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[(1R,6S,8aR)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,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-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 | 984.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 984.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 985.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.403507371428572 |
| Inchi | InChI=1S/C53H76O17/c1-29-48(58)39(60-8)26-46(63-29)69-50-31(3)65-47(28-41(50)62-10)70-49-30(2)64-45(27-40(49)61-9)67-36-20-22-51(6)35(24-36)17-18-38(55)37(51)25-43(68-44(57)19-16-34-14-12-11-13-15-34)52(7)42(56)21-23-53(52,59)32(4)66-33(5)54/h11-17,19,29-32,36-37,39-41,43,45-50,58-59H,18,20-28H2,1-10H3/b19-16+/t29-,30-,31+,32+,36+,37+,39+,40+,41+,43-,45+,46+,47+,48-,49-,50-,51+,52-,53-/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]4CC[C@@]5([C@H](C(=O)CC=C5C4)C[C@H]([C@]6(C(=O)CC[C@]6([C@H](C)OC(=O)C)O)C)OC(=O)/C=C/C7=CC=CC=C7)C)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 Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Randia Formosa (Plant) Rel Props:Source_db:cmaup_ingredients