methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-pentanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 10674596
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| Compound Synonyms | CHEMBL505522 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-pentanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C36H58O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOKGWENYNIEUGE-GHMKDZOHSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -6.641 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.569 |
| Compound Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-pentanoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.428 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.681801000000002 |
| Inchi | InChI=1S/C36H58O5/c1-10-11-12-29(38)41-28-16-17-33(6)25(32(28,4)5)15-18-34(7)26(33)14-13-23-24-21-31(2,3)19-20-36(24,30(39)40-9)27(37)22-35(23,34)8/h13,24-28,37H,10-12,14-22H2,1-9H3/t24-,25+,26-,27-,28+,33+,34-,35-,36-/m1/s1 |
| Smiles | CCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients