[(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID: 162906876
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C49H78O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLHXSKZGPASTOD-UPPXEMQLSA-N |
| Fcsp3 | 0.8775510204081632 |
| Logs | -4.864 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.862 |
| Compound Name | [(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.529 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 923.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.951611400000001 |
| Inchi | InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32-,33-,34-,35-,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48-,49+/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]6C[C@H]([C@@]7([C@@](CC[C@]7([C@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O |
| Nring | 7.0 |
| 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