[(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID: 101334468
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | YWJGYBXHXATAQY-QORNOPJGSA-N |
| Fcsp3 | 0.90625 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | [(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.838749200000002 |
| Inchi | InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26+,29-,30-,31-,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C |
| Xlogp | 9.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H52O2 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrela Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Source_db:cmaup_ingredients