[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3R,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]hept-3-en-2-yl] acetate
PubChem CID: 162653471
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| Compound Synonyms | CHEMBL4753502 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3R,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]hept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C32H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXLPIHYAUVNQKP-KHUBYJRLSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.959 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.375 |
| Compound Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3R,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]hept-3-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8955082000000028 |
| Inchi | InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-19,21,24-26,34,36,39-40H,13-15H2,1-9H3/b11-10+/t18-,19+,21-,24+,25+,26+,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=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 |
| 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