[(1S,8R,9S,12R)-4-acetyloxy-12-formyl-1,11,11-trimethyl-10-oxo-5-propan-2-yl-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl] acetate
PubChem CID: 15511452
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,8R,9S,12R)-4-acetyloxy-12-formyl-1,11,11-trimethyl-10-oxo-5-propan-2-yl-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPFFFCFKBSDSFI-COFNMNJVSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.065 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.047 |
| Compound Name | [(1S,8R,9S,12R)-4-acetyloxy-12-formyl-1,11,11-trimethyl-10-oxo-5-propan-2-yl-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.140087600000001 |
| Inchi | InChI=1S/C24H30O6/c1-12(2)15-8-16-18(9-19(15)29-13(3)26)24(7)10-17(21(16)30-14(4)27)22(28)23(5,6)20(24)11-25/h8-9,11-12,17,20-21H,10H2,1-7H3/t17-,20-,21-,24+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)[C@@H]([C@@H]3C[C@]2([C@H](C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Source_db:cmaup_ingredients