4-[[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
PubChem CID: 162672764
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| Compound Synonyms | CHEMBL4794991 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 4-[[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C36H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLLPTXXCNYIKSW-JEAPGAAPSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.579 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.572 |
| Compound Name | 4-[[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.845966200000003 |
| Inchi | InChI=1S/C36H52O11/c1-19(37)47-31(2,3)15-14-25(39)36(9,45)29-22(38)17-33(6)24-11-10-20-21(35(24,8)26(40)18-34(29,33)7)16-23(30(44)32(20,4)5)46-28(43)13-12-27(41)42/h10,21-24,29,38,45H,11-18H2,1-9H3,(H,41,42)/t21-,22-,23+,24+,29+,33+,34-,35+,36+/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]3C[C@@H](C(=O)C4(C)C)OC(=O)CCC(=O)O)C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients