(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
PubChem CID: 162910412
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C35H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMUZCGDUYFPTGC-MYTXUIJCSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.335 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.665 |
| Compound Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.379903400000002 |
| Inchi | InChI=1S/C35H54O10/c1-30(28(40)41)12-14-35(29(42)43)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(45-27-26(39)25(38)21(37)17-44-27)32(3,18-36)22(31)8-11-34(23,33)5/h6,20-27,36-39H,7-18H2,1-5H3,(H,40,41)(H,42,43)/t20-,21+,22+,23+,24-,25-,26+,27-,30-,31-,32-,33+,34+,35-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients