[(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-[(4-hydroxyphenyl)methoxy]-6-methylheptan-3-yl] acetate
PubChem CID: 53483753
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-[(4-hydroxyphenyl)methoxy]-6-methylheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C36H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUBBKDFGCLSIAB-CWJZREIESA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -5.366 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.825 |
| Compound Name | [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-[(4-hydroxyphenyl)methoxy]-6-methylheptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 564.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.710396082926832 |
| Inchi | InChI=1S/C36H52O5/c1-23(2)7-16-33(41-24(3)37)36(6,40-22-25-8-11-27(38)12-9-25)32-15-14-30-29-13-10-26-21-28(39)17-19-34(26,4)31(29)18-20-35(30,32)5/h8-9,11-12,21,23,29-33,38H,7,10,13-20,22H2,1-6H3/t29-,30-,31-,32-,33+,34-,35-,36+/m0/s1 |
| Smiles | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC5=CC=C(C=C5)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients