[(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-5-(furan-3-yl)-14-hydroxy-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-5-(furan-3-yl)-14-hydroxy-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C31H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKAIPRHRXZMLHA-ZEVDDQGFSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.848 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.578 |
| Compound Name | [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-5-(furan-3-yl)-14-hydroxy-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.627523221052634 |
| Inchi | InChI=1S/C31H40O7/c1-7-16(2)28(34)37-22-13-21(33)29(4)15-36-25-26(29)30(22,5)20(8-10-32)31(6)23-17(3)12-19(18-9-11-35-14-18)24(23)38-27(25)31/h7,9-11,14,19-22,24-27,33H,8,12-13,15H2,1-6H3/b16-7+/t19-,20-,21-,22+,24-,25-,26+,27-,29-,30+,31-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C[C@@H]5C6=COC=C6)C)C)CC=O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients