[(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3-acetyloxy-9-hydroxy-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: 21574574
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| 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-acetyloxy-9-hydroxy-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 | 8.7 |
| Is Pains | False |
| Molecular Formula | C34H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYDTTZJJSDYSCC-LSBUSQGNSA-N |
| Fcsp3 | 0.9411764705882352 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3-acetyloxy-9-hydroxy-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 | 544.413 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 544.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 544.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.453765400000002 |
| Inchi | InChI=1S/C34H56O5/c1-20(35)38-23-19-32(8)24(30(5,6)28(23)39-21(2)36)14-16-34(10)26(32)12-11-25-31(7)18-17-29(3,4)27(37)22(31)13-15-33(25,34)9/h22-28,37H,11-19H2,1-10H3/t22-,23-,24+,25+,26+,27-,28+,31-,32+,33+,34+/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)O)(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