(E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID: 162922714
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIJYSEWOBHAWFY-BRKNYJNUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.088545435294119 |
| Inchi | InChI=1S/C28H38O6/c1-19(14-25(31)32)12-13-27(2)22(18-34-26(33)15-20-8-5-4-6-9-20)16-24(30)28(3)21(17-29)10-7-11-23(27)28/h4-6,8-10,14,22-24,29-30H,7,11-13,15-18H2,1-3H3,(H,31,32)/b19-14+/t22-,23+,24-,27-,28-/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/CC[C@@]1([C@H]2CCC=C([C@@]2([C@H](C[C@H]1COC(=O)CC3=CC=CC=C3)O)C)CO)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients