(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,4R,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-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]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102074056
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,4R,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-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]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C41H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWKZQYYMLCKKEW-XKKCZVNASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.247 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.993 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,4R,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-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]oxan-3-yl]oxy-6-(hydroxymethyl)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 | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.744181400000004 |
| Inchi | InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(C[C@H]([C@H](O5)C(C)(C)O)O)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients