(2R,3R,4R,4aR,6aR,6bS,8aS,11S,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-11-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 101248986
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| Topological Polar Surface Area | 235.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4R,4aR,6aR,6bS,8aS,11S,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-11-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H56O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVBOKTOBPDULLX-GVLMCFEKSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.844 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.427 |
| Compound Name | (2R,3R,4R,4aR,6aR,6bS,8aS,11S,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-11-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.860552200000005 |
| Inchi | InChI=1S/C36H56O13/c1-31-14-19(39)27(43)34(4,29(44)45)22(31)9-10-33(3)21(31)7-6-18-26-35(5,47)17(15-37)8-11-36(26,13-12-32(18,33)2)30(46)49-28-25(42)24(41)23(40)20(16-38)48-28/h6,17,19-28,37-43,47H,7-16H2,1-5H3,(H,44,45)/t17-,19+,20+,21+,22+,23+,24-,25+,26+,27-,28-,31+,32+,33+,34+,35+,36-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@]([C@@H](CC5)CO)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients