[4-hydroxy-3-methyl-5-[[(2R,5S,6S,7R)-2,5,6,11,11-pentamethyl-14-oxo-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-6-yl]methyl]phenyl] acetate
PubChem CID: 162930683
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [4-hydroxy-3-methyl-5-[[(2R,5S,6S,7R)-2,5,6,11,11-pentamethyl-14-oxo-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-6-yl]methyl]phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFIJWBMKLUYYTJ-KIKITWEQSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -3.799 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.397 |
| Compound Name | [4-hydroxy-3-methyl-5-[[(2R,5S,6S,7R)-2,5,6,11,11-pentamethyl-14-oxo-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-6-yl]methyl]phenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.443481742857145 |
| Inchi | InChI=1S/C29H40O6/c1-17-14-21(33-19(3)30)15-20(26(17)32)16-29(7)18(2)12-13-28(6)23-9-11-25(31)34-35-27(4,5)22(23)8-10-24(28)29/h14-15,18,24,32H,8-13,16H2,1-7H3/t18-,24-,28-,29-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)OC(=O)C)C)O)CCC4=C2CCC(=O)OOC4(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients