Labriformin
PubChem CID: 441862
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| Compound Synonyms | Labriformin, (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one, 66419-07-6, (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro(11,17,19,24-tetraoxaheptacyclo(12.12.0.02,10.05,9.010,12.016,25.018,23)hexacosane-22,2'-5H-1,3-thiazole)-4-one, C08871, CHEBI:6346, Q27107151 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C31H39NO10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGKAKFOJZRBENJ-YWBLJHEQSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.531 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.83 |
| Compound Name | Labriformin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.229 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.229 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.269945400000002 |
| Inchi | InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29?,30+,31-/m1/s1 |
| Smiles | C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Eriocarpa (Plant) Rel Props:Source_db:cmaup_ingredients