(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 101188264
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDGWQQQKUDXGRS-WGSSIDGDSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.522 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.245 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.046470800000003 |
| Inchi | InChI=1S/C36H56O10/c1-31-13-14-32(2,30(43)44)17-20(31)19-7-8-22-33(3)11-10-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)34(4,18-37)21(33)9-12-36(22,6)35(19,5)16-15-31/h7,20-27,29,37-40H,8-18H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22+,23-,24-,25-,26+,27-,29+,31+,32+,33-,34+,35+,36+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients