methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-butanoyloxy-5-hydroxy-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: 10507005
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| Compound Synonyms | CHEMBL448817 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-butanoyloxy-5-hydroxy-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 | 8.6 |
| Molecular Formula | C35H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILNBISUKRRRETH-VJPIGWKKSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -6.44 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.429 |
| Compound Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-butanoyloxy-5-hydroxy-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 | 556.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 556.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.3206336 |
| Inchi | InChI=1S/C35H56O5/c1-10-11-28(37)40-27-15-16-32(6)24(31(27,4)5)14-17-33(7)25(32)13-12-22-23-20-30(2,3)18-19-35(23,29(38)39-9)26(36)21-34(22,33)8/h12,23-27,36H,10-11,13-21H2,1-9H3/t23-,24+,25-,26-,27+,32+,33-,34-,35-/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)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