[(3R,4R)-6-[(3S,4R)-6-[(3S,4R)-6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID: 6419890
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| Compound Synonyms | Prestwick_86 |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,4R)-6-[(3S,4R)-6-[(3S,4R)-6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C49H76O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAYAGJDXJIDEKI-KQCMAGRXSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.599 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.946 |
| Compound Name | [(3R,4R)-6-[(3S,4R)-6-[(3S,4R)-6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 984.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 984.493 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 985.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.199887400000003 |
| Inchi | InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21?,22?,23?,26?,27?,28?,29?,30?,31-,32-,33-,34?,35?,37?,38?,39?,40-,41-,42+,43-,44-,45-,46?,47?,48?,49?/m1/s1 |
| Smiles | CC1[C@H]([C@@H](CC(O1)O[C@H]2[C@@H](CC(OC2C)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)O)O)OC8C[C@H]([C@@H](C(O8)C)OC9[C@H]([C@@H]([C@@H](C(O9)CO)O)O)O)OC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients