[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 44421640
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| Compound Synonyms | CHEMBL225562 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJMRWBFGYRRLNZ-SYURTPLQSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.653 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.81 |
| Compound Name | [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.874829800000003 |
| Inchi | InChI=1S/C32H54O5/c1-19(33)36-21-18-23-29(6)14-12-24(34)27(2,3)22(29)11-16-30(23,7)31(8)15-10-20(26(21)31)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24+,25+,26-,29-,30+,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](C([C@@H]3CC[C@]2([C@]4([C@H]1[C@H](CC4)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)C)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all