[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-2,3,11,16-tetraoxo-7,8,10,12,15,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
PubChem CID: 162650814
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| Compound Synonyms | CHEMBL4749780 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-2,3,11,16-tetraoxo-7,8,10,12,15,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C32H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZJHSZGEOBYNQC-XNCSJWBLSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.598 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.853 |
| Compound Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-2,3,11,16-tetraoxo-7,8,10,12,15,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.212316000000002 |
| Inchi | InChI=1S/C32H42O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,22,25,39H,11,14-16H2,1-9H3/b13-12+/t19-,22+,25+,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1C(=O)C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)C(=O)C4(C)C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients