[(3R,6R)-3,6-dihydroxy-2-methyl-5-oxo-6-[(3S,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
PubChem CID: 162673114
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| Compound Synonyms | CHEMBL4795899 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | OGLTZKBZQHLGMZ-AXPXIMKDSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | [(3R,6R)-3,6-dihydroxy-2-methyl-5-oxo-6-[(3S,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.325 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 592.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,6R)-3,6-dihydroxy-2-methyl-5-oxo-6-[(3S,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.361601200000003 |
| Inchi | InChI=1S/C32H48O10/c1-15(33)42-28(4,5)21(37)12-22(38)32(9,41)25-20(36)13-29(6)24-18(34)10-16-17(11-19(35)26(40)27(16,2)3)31(24,8)23(39)14-30(25,29)7/h10,17-18,20-21,24-26,34,36-37,40-41H,11-14H2,1-9H3/t17-,18+,20-,21-,24+,25+,26-,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@H](CC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3CC(=O)[C@H](C4(C)C)O)O)C)C)C)O)O)O |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H48O10 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients