15-O-deacetylnimbolidin B
PubChem CID: 11650425
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| Compound Synonyms | 15-O-deacetylnimbolidin B, CHEBI:65725, (2aR,3R,5S,5aR,6R,7R,8S,8aR,8bR)-3,5-bis(acetyloxy)-7-[(3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopent-1-en-1-yl]-6-(2-methoxy-2-oxoethyl)-2a,5a,7-trimethyldecahydro-2H-naphtho[1,8-bc]furan-8-yl (2E)-2-methylbut-2-enoate, [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate, ((1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-((3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo(6.3.1.04,12)dodecan-11-yl) (E)-2-methylbut-2-enoate, (2aR,3R,5S,5aR,6R,7R,8S,8aR,8bR)-3,5-bis(acetyloxy)-7-((3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopent-1-en-1-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,7-trimethyldecahydro-2H-naphtho(1,8-bc)furan-8-yl (2E)-2-methylbut-2-enoate, Q27134209 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C36H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMWZKYUHNUEOJU-PNHGQMSBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.386 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.443 |
| Compound Name | 15-O-deacetylnimbolidin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.40999120425532 |
| Inchi | InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients