[(1S,2R,3R,4S,5R,7S,8R,9R,10R,14R,15R)-2-acetyloxy-4-formyl-14-(furan-3-yl)-5-hydroxy-4,8,10,12-tetramethyl-9-(2-oxoethyl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950764
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,7S,8R,9R,10R,14R,15R)-2-acetyloxy-4-formyl-14-(furan-3-yl)-5-hydroxy-4,8,10,12-tetramethyl-9-(2-oxoethyl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C33H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASMYAKGFVUUZKR-OWNWDFMXSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.306 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.159 |
| Compound Name | [(1S,2R,3R,4S,5R,7S,8R,9R,10R,14R,15R)-2-acetyloxy-4-formyl-14-(furan-3-yl)-5-hydroxy-4,8,10,12-tetramethyl-9-(2-oxoethyl)-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.77377323809524 |
| Inchi | InChI=1S/C33H42O9/c1-8-17(2)30(38)41-24-14-23(37)31(5,16-35)28-27(40-19(4)36)29-33(7,22(9-11-34)32(24,28)6)25-18(3)13-21(26(25)42-29)20-10-12-39-15-20/h8,10-12,15-16,21-24,26-29,37H,9,13-14H2,1-7H3/b17-8+/t21-,22-,23-,24+,26-,27-,28+,29-,31-,32+,33-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@]1([C@H]([C@]3([C@@H]([C@@H]2OC(=O)C)O[C@H]4C3=C(C[C@@H]4C5=COC=C5)C)C)CC=O)C)(C)C=O)O |
| 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