dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
PubChem CID: 163000805
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Is Pains | False |
| Molecular Formula | C36H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIMIRBUPDQBHAU-YWZQQOCASA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 8.0 |
| Compound Name | dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.382 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 614.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.546484000000001 |
| Inchi | InChI=1S/C36H54O8/c1-21(37)43-25-20-32(5)26-12-11-23-24-19-31(3,4)15-17-36(24,30(40)42-10)18-16-33(23,6)34(26,7)14-13-27(32)35(8,29(39)41-9)28(25)44-22(2)38/h11,24-28H,12-20H2,1-10H3/t24-,25-,26+,27+,28-,32+,33+,34+,35-,36-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2([C@@H](CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)[C@]([C@H]1OC(=O)C)(C)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients