[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
PubChem CID: 102165351
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C55H82O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEKZROJGGVHAFP-TWJRIPLJSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.2 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.825 |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1062.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1063.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.164494199999997 |
| Inchi | InChI=1S/C55H82O20/c1-27-46(59)37(64-8)23-43(67-27)74-48-30(4)70-45(25-39(48)66-10)75-49-29(3)69-44(24-38(49)65-9)73-47-28(2)68-42(22-36(47)58)71-35-16-17-51(6)33(21-35)15-18-54(62)40(51)26-41(72-50(60)32-11-13-34(57)14-12-32)52(7)53(61,31(5)56)19-20-55(52,54)63/h11-15,27-30,35-49,57-59,61-63H,16-26H2,1-10H3/t27-,28-,29-,30+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,51+,52-,53-,54+,55-/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]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=C(C=C9)O)C)C)C)C)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (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