(2S,3R,4R,5S,6R)-2-[(E,2S)-7-hydroxy-6-methyl-2-[(2S,3R,5S,8R,9R,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-5-en-2-yl]oxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 162964151
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 | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(E,2S)-7-hydroxy-6-methyl-2-[(2S,3R,5S,8R,9R,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-5-en-2-yl]oxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C41H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPCYNUFOGBDMTL-ZECVRTOWSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.28 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.296 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(E,2S)-7-hydroxy-6-methyl-2-[(2S,3R,5S,8R,9R,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-5-en-2-yl]oxy-6-[[(2S,3R,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 | -4.878381400000004 |
| Inchi | InChI=1S/C41H70O14/c1-20(17-42)9-8-12-41(7,55-36-33(50)31(48)30(47)25(54-36)19-53-35-32(49)29(46)24(45)18-52-35)21-10-13-40(6)28(21)22(43)15-27-38(4)16-23(44)34(51)37(2,3)26(38)11-14-39(27,40)5/h9,21-36,42-51H,8,10-19H2,1-7H3/b20-9+/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,38+,39-,40-,41+/m1/s1 |
| Smiles | C/C(=C\CC[C@@](C)([C@@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(CC[C@H]4[C@@]3(C[C@@H]([C@@H](C4(C)C)O)O)C)C)O)C)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)/CO |
| 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