[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 162972151
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C51H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNPHDYIUBQNJSR-RSTBKFQHSA-N |
| Fcsp3 | 0.9019607843137256 |
| Logs | -3.993 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.671 |
| Compound Name | [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 996.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 996.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 997.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.558528400000004 |
| Inchi | InChI=1S/C51H80O19/c1-23(2)19-27-20-51(61,46(60)66-27)29-13-17-49(9)28(29)11-12-33-48(8)16-15-34(47(6,7)32(48)14-18-50(33,49)10)68-45-42(70-44-39(59)37(57)40(24(3)64-44)65-26(5)53)41(36(56)31(67-45)22-62-25(4)52)69-43-38(58)35(55)30(54)21-63-43/h19,24,27-45,54-59,61H,11-18,20-22H2,1-10H3/t24-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-,48-,49+,50+,51+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@@H]4C3(C)C)C)C)[C@@]7(C[C@@H](OC7=O)C=C(C)C)O)C)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients