(2S,3R,4R,5S,6R)-2-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 163036358
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C41H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLNGIEMBTZYFMD-LXGTXAORSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.092 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.596 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 787.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.698681400000004 |
| Inchi | InChI=1S/C41H70O14/c1-36(2,51)12-9-13-41(8,55-35-32(49)30(47)29(46)24(54-35)19-53-34-31(48)28(45)23(44)18-52-34)20-10-14-40(7)27(20)21(42)16-26-38(5)17-22(43)33(50)37(3,4)25(38)11-15-39(26,40)6/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3/b12-9+/t20-,21-,22-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33+,34+,35+,38+,39-,40-,41+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@@H]1C[C@H]([C@@H]4[C@]2(CC[C@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)O)O)O)C)O)(C[C@H]([C@@H](C3(C)C)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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