Methyl Papyriferate
PubChem CID: 44421653
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| Compound Synonyms | methyl papyriferate, 3-O-((3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-3-yl) 1-O-methyl propanedioate, 3-O-[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-3-yl] 1-O-methyl propanedioate, CHEMBL225369 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-O-[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-3-yl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C36H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTNOAHJHQOCVJC-ZSIJTDDESA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -5.075 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.878 |
| Compound Name | Methyl Papyriferate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.536982400000002 |
| Inchi | InChI=1S/C36H58O8/c1-21(37)42-23-19-25-33(6)15-13-26(43-29(39)20-28(38)41-10)31(2,3)24(33)12-17-34(25,7)35(8)16-11-22(30(23)35)36(9)18-14-27(44-36)32(4,5)40/h22-27,30,40H,11-20H2,1-10H3/t22-,23+,24-,25+,26+,27+,30-,33-,34+,35+,36-/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)OC(=O)CC(=O)OC)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