3-Acetyl-7-tigloylvilasinin lactone
PubChem CID: 70697879
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| Compound Synonyms | 3-acetyl-7-tigloylvilasinin lactone, CHEBI:67294, Q27135753, (1S,3R,3aR,5aR,6S,6aR,9S,9aS,11aR,11bR,11cR)-3-(acetyloxy)-1-hydroxy-3a,6a,9a,11b-tetramethyl-8-oxo-9-[(3S)-5-oxotetrahydrofuran-3-yl]-1,2,3,3a,4,5a,6,6a,8,9,9a,10,11,11a,11b,11c-hexadecahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-6-yl (2E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-18-hydroxy-1,5,10,15-tetramethyl-7-oxo-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C33H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWJBUONEPKDYGS-PPADEWLJSA-N |
| Fcsp3 | 0.7575757575757576 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3-Acetyl-7-tigloylvilasinin lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.387577200000002 |
| Inchi | InChI=1S/C33H44O9/c1-8-16(2)29(38)42-28-26-27-31(5,15-40-26)23(41-17(3)34)13-22(36)33(27,7)20-9-10-30(4)21(32(20,28)6)12-19(35)25(30)18-11-24(37)39-14-18/h8,12,18,20,22-23,25-28,36H,9-11,13-15H2,1-7H3/b16-8+/t18-,20+,22+,23-,25-,26-,27+,28-,30-,31-,32-,33+/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]4[C@@]1(C5=CC(=O)[C@H]([C@@]5(CC4)C)[C@@H]6CC(=O)OC6)C)C)O)OC(=O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients