(2S,3R,4S,6aR,8S,8aR,12aS,14bR)-2,3,8-trihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 5320630
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,6aR,8S,8aR,12aS,14bR)-2,3,8-trihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFNGSIBHHMFWQB-GFMCWUTQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.336 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.347 |
| Compound Name | (2S,3R,4S,6aR,8S,8aR,12aS,14bR)-2,3,8-trihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.439278000000002 |
| Inchi | InChI=1S/C30H46O8/c1-25(2)10-11-29(23(35)36)17(12-25)16-6-7-19-26(3)13-18(32)22(34)30(15-31,24(37)38)20(26)8-9-27(19,4)28(16,5)14-21(29)33/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19?,20?,21-,22-,26+,27+,28?,29+,30+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(CO)C(=O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients