(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID: 134132730
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| Compound Synonyms | CHEMBL3911445 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJRXYNCHCRZWAX-ZOSVGHSNSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.901 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.416 |
| Compound Name | (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.073325200000002 |
| Inchi | InChI=1S/C32H50O6/c1-9-37-27-18(16-23(34)26(38-27)29(4,5)36)19-10-14-32(8)21-17-22(33)25-28(2,3)24(35)12-13-30(25,6)20(21)11-15-31(19,32)7/h17-20,23,25-27,34,36H,9-16H2,1-8H3/t18-,19-,20-,23-,25-,26-,27-,30+,31-,32+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H](C[C@@H]([C@H](O1)C(C)(C)O)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients