[(1S,2S,3R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate
PubChem CID: 162950048
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLEDTAYHFTUEGR-ROKIPHJJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.401 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.516 |
| Compound Name | [(1S,2S,3R,4aS,4bR,6aR,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.170590400000003 |
| Inchi | InChI=1S/C30H46O6/c1-17(32)26-20(16-31)30(8)24(14-21(26)35-18(2)33)29(7)13-10-22-27(4,5)11-9-12-28(22,6)23(29)15-25(30)36-19(3)34/h16,20-26H,9-15H2,1-8H3/t20-,21+,22+,23+,24-,25-,26-,28-,29+,30+/m0/s1 |
| Smiles | CC(=O)[C@@H]1[C@@H](C[C@H]2[C@@]3(CC[C@H]4[C@@]([C@H]3C[C@@H]([C@@]2([C@H]1C=O)C)OC(=O)C)(CCCC4(C)C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients