(2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 11968948
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 354.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C51H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOIYNOAYIWXEPA-WSVYOZJSSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.479 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.552 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1046.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1047.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.244209000000006 |
| Inchi | InChI=1S/C51H82O22/c1-46(2)16-22-21-8-9-27-48(4)12-11-28(69-45-38(32(59)31(58)37(71-45)41(64)65)72-43-34(61)30(57)24(54)18-67-43)49(5,20-52)26(48)10-13-51(27,7)50(21,6)15-14-47(22,3)40(39(46)63)73-44-35(62)36(25(55)19-68-44)70-42-33(60)29(56)23(53)17-66-42/h8,22-40,42-45,52-63H,9-20H2,1-7H3,(H,64,65)/t22?,23-,24+,25-,26?,27?,28?,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,42+,43+,44+,45-,47-,48+,49-,50?,51-/m1/s1 |
| Smiles | C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)(C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients