methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 10794379
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| Compound Synonyms | CHEMBL454704 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(pentanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C41H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZTQJHUFDOIHBB-CAHMMQMASA-N |
| Fcsp3 | 0.8780487804878049 |
| Logs | -7.459 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.164 |
| Compound Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-di(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 | 654.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 655.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.749032600000001 |
| Inchi | InChI=1S/C41H66O6/c1-11-13-15-33(42)46-31-20-21-38(7)29(37(31,5)6)19-22-39(8)30(38)18-17-27-28-25-36(3,4)23-24-41(28,35(44)45-10)32(26-40(27,39)9)47-34(43)16-14-12-2/h17,28-32H,11-16,18-26H2,1-10H3/t28-,29+,30-,31+,32-,38+,39-,40-,41-/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)OC(=O)CCCC)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