(2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID: 44139738
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| Compound Synonyms | CHEMBL538690 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C30H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPPOLNNGEVBQFA-CVVUTLENSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.293 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 564.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.360466400000001 |
| Inchi | InChI=1S/C30H44O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,15-19,21-24,26,31,33,35-37H,8-12H2,1-6H3/t15-,16-,17+,18-,19+,21+,22-,23+,24-,26-,28+,29-,30+/m1/s1 |
| Smiles | CC(=O)[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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients