[(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-acetyloxy-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-3-yl] acetate
PubChem CID: 21574568
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-acetyloxy-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-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C34H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLQNVQHFNHHVRX-IWOPKFDISA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.944 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.509 |
| Compound Name | [(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-acetyloxy-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-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.965671600000004 |
| Inchi | InChI=1S/C34H56O4/c1-21(35)37-27-15-16-32(8)24(30(27,5)6)14-18-34(10)26(32)12-11-25-31(7)20-19-29(3,4)28(38-22(2)36)23(31)13-17-33(25,34)9/h23-28H,11-20H2,1-10H3/t23-,24+,25+,26+,27+,28-,31-,32+,33+,34+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@H]4[C@@]5(CCC([C@@H]([C@H]5CC[C@@]4([C@]3(CC[C@H]2C1(C)C)C)C)OC(=O)C)(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