Schiprolactone A
PubChem CID: 70697836
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| Compound Synonyms | schiprolactone A, CHEBI:66430, (1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]hept-2-yl]-1-[(3S,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-3-yl]ethyl acetate, 341492-87-3, schiprolactoneA, ((1S)-1-((2R)-4-oxo-3-oxabicyclo(3.1.1)heptan-2-yl)-1-((9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo(10.7.0.03,9.013,17)nonadeca-1(12),2,4-trien-16-yl)ethyl) acetate, (1S)-1-((2R)-4-oxo-3-oxabicyclo(3.1.1)hept-2-yl)-1-((3S,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno(5',4':4,5)cyclohepta(1,2-c)oxepin-3-yl)ethyl acetate, [(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-16-yl]ethyl] acetate, Q27134991 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-16-yl]ethyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C32H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVPNHPJRBZKAFN-ABHCLWBLSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Schiprolactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 522.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.004428400000001 |
| Inchi | InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21?,22?,23-,25+,27-,30+,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)C)C)[C@H]5C6CC(C6)C(=O)O5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients