[(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-diacetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate
PubChem CID: 21574583
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-diacetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Is Pains | False |
| Molecular Formula | C36H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNECCNSCNFGMRJ-KDFZDDFKSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-diacetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.423 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 586.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.941494800000003 |
| Inchi | InChI=1S/C36H58O6/c1-21(37)40-25-20-34(9)26(32(6,7)30(25)42-23(3)39)15-17-36(11)28(34)13-12-27-33(8)19-18-31(4,5)29(41-22(2)38)24(33)14-16-35(27,36)10/h24-30H,12-20H2,1-11H3/t24-,25-,26+,27+,28+,29-,30+,33-,34+,35+,36+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@@H]3CC[C@H]4[C@@]5(CCC([C@@H]([C@H]5CC[C@@]4([C@]3(CC[C@H]2C([C@H]1OC(=O)C)(C)C)C)C)OC(=O)C)(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients