[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
PubChem CID: 162676608
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| Compound Synonyms | CHEMBL4799269 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C39H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGGXKWZQKQJFQV-NIDQZLHISA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.439 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.239 |
| Compound Name | [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.237161400000003 |
| Inchi | InChI=1S/C39H60O12/c1-19-29(45)30(46)25(18-40)50-33(19)49-24-15-22-21(35(5,6)32(24)47)11-12-26-36(7)16-23(42)31(37(36,8)17-28(44)38(22,26)9)39(10,48)27(43)13-14-34(3,4)51-20(2)41/h11,19,22-26,29-31,33,40,42,45-46,48H,12-18H2,1-10H3/t19-,22-,23-,24+,25-,26+,29-,30-,31+,33?,36+,37-,38+,39+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]2C[C@@H]3C(=CC[C@@H]4[C@]3(C(=O)C[C@]5([C@]4(C[C@H]([C@@H]5[C@](C)(C(=O)CCC(C)(C)OC(=O)C)O)O)C)C)C)C(C2=O)(C)C)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients