[(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950493
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C33H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPHDVQVMWMVZJO-USEYHYNESA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -4.739 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.796 |
| Compound Name | [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.643227302439025 |
| Inchi | InChI=1S/C33H44O8/c1-8-17(2)29(37)41-25-14-23(35)30(4)16-39-26-27(30)33(25,7)22-13-24(40-18(3)34)31(5)20(19-11-12-38-15-19)9-10-21(31)32(22,6)28(26)36/h8,10-12,15,20,22-28,35-36H,9,13-14,16H2,1-7H3/b17-8+/t20-,22-,23+,24-,25-,26+,27-,28+,30+,31-,32-,33-/m0/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]4C[C@@H]([C@]5([C@@H](CC=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)OC(=O)C)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