(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(6S,10R,12S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 44144513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(6S,10R,12S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C40H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRFHVLIRGNYYNW-XQGGPRCNSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.839 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.448 |
| Compound Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(6S,10R,12S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 773.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.825614000000002 |
| Inchi | InChI=1S/C40H68O14/c1-36(2)25(44)9-12-39(6)19-14-21(42)27-18(40(7)13-10-26(54-40)37(3,4)49)8-11-38(27,5)20(19)15-23(33(36)39)51-35-32(30(47)29(46)24(16-41)52-35)53-34-31(48)28(45)22(43)17-50-34/h18-35,41-49H,8-17H2,1-7H3/t18-,19?,20?,21-,22+,23-,24+,25?,26-,27?,28-,29+,30-,31+,32+,33?,34-,35+,38+,39+,40-/m0/s1 |
| Smiles | C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@]3(C2[C@H](CC4C3C[C@@H](C5[C@@]4(CCC(C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients