methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 10627759
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| Compound Synonyms | CHEMBL503975 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C39H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWYZSZOAYIZNEY-AOWDRKLESA-N |
| Fcsp3 | 0.8717948717948718 |
| Logs | -7.206 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.897 |
| Compound Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-di(butanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 626.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.026697800000003 |
| Inchi | InChI=1S/C39H62O6/c1-11-13-31(40)44-29-18-19-36(7)27(35(29,5)6)17-20-37(8)28(36)16-15-25-26-23-34(3,4)21-22-39(26,33(42)43-10)30(24-38(25,37)9)45-32(41)14-12-2/h15,26-30H,11-14,16-24H2,1-10H3/t26-,27+,28-,29+,30-,36+,37-,38-,39-/m1/s1 |
| Smiles | CCCC(=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)OC(=O)CCC)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