[(6R)-6-[(1R,2R,3aS,3bS,9aR,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8,10-dioxo-1,2,3,3b,4,9,9a,11-octahydroindeno[5,4-f]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
PubChem CID: 162661154
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| Compound Synonyms | CHEMBL4778722 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(6R)-6-[(1R,2R,3aS,3bS,9aR,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8,10-dioxo-1,2,3,3b,4,9,9a,11-octahydroindeno[5,4-f]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C31H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEOGQIJKUVAZLD-SKCDPEBHSA-N |
| Fcsp3 | 0.8064516129032258 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(6R)-6-[(1R,2R,3aS,3bS,9aR,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8,10-dioxo-1,2,3,3b,4,9,9a,11-octahydroindeno[5,4-f]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.319 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 546.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.361446200000003 |
| Inchi | InChI=1S/C31H46O8/c1-17(32)38-26(2,3)13-12-22(34)31(9,37)25-20(33)15-28(6)21-11-10-18-19(14-24(36)39-27(18,4)5)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,37H,11-16H2,1-9H3/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)OC4(C)C)C)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients