[(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3S,5S)-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 162969728
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 270.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3S,5S)-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C49H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXBJYHWXSQPRFA-WUTAAGMLSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.861 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.502 |
| Compound Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3S,5S)-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-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 | 954.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 955.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.064499000000005 |
| Inchi | InChI=1S/C49H78O18/c1-22(2)18-25-19-49(59,44(58)63-25)27-12-16-47(8)26(27)10-11-31-46(7)15-14-32(45(5,6)30(46)13-17-48(31,47)9)65-43-40(67-42-38(57)36(55)33(52)23(3)62-42)39(35(54)29(64-43)21-60-24(4)50)66-41-37(56)34(53)28(51)20-61-41/h18,23,25-43,51-57,59H,10-17,19-21H2,1-9H3/t23-,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,46-,47+,48+,49-/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)O |
| 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