[(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-dihydroxy-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: 21574575
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| 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-dihydroxy-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 | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZWMMIGRNYLXMG-NHVHLFFGSA-N |
| Fcsp3 | 0.96875 |
| Logs | -6.086 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.948 |
| Compound Name | [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-dihydroxy-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 | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.959736000000003 |
| Inchi | InChI=1S/C32H54O4/c1-19(33)36-21-18-30(7)22(28(4,5)26(21)35)13-15-32(9)24(30)11-10-23-29(6)17-16-27(2,3)25(34)20(29)12-14-31(23,32)8/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22+,23+,24+,25-,26+,29-,30+,31+,32+/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]1O)(C)C)C)C)O)(C)C)C)C |
| Nring | 5.0 |
| 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