(1S)-1-[(2R,4S,5S)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
PubChem CID: 53493837
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| Compound Synonyms | CHEMBL4750222 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S)-1-[(2R,4S,5S)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNEVHPUMSSFAQE-HGVUNVDQSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -3.782 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.007 |
| Compound Name | (1S)-1-[(2R,4S,5S)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.201962400000001 |
| Inchi | InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@@H]5OC)[C@@H](C(C)(C)O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients