Metaseglyptorin A
PubChem CID: 51040263
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| Compound Synonyms | Metaseglyptorin A, CHEBI:69960, 3-((1S,4R,5R,8S,9S,12R,13R)-5-((2R)-5-ethyl-6-methylhept-6-en-2-yl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo(7.5.0.01,13.04,8)tetradecanyl)propanoic acid, 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid, CHEMBL1689205, Q27138305 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C32H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKNFVOLVUYNREE-JEWLOWAJSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.823 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.355 |
| Compound Name | Metaseglyptorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 486.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.183042200000003 |
| Inchi | InChI=1S/C32H54O3/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25(28(5,6)35)31(17-15-27(33)34)20-32(26,31)19-18-29(24,30)7/h22-26,35H,2,9-20H2,1,3-8H3,(H,33,34)/t22-,23?,24-,25+,26+,29-,30+,31-,32+/m1/s1 |
| Smiles | CCC(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(C)O)C)C)C(=C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients