Nystatin (Fungicidin)
PubChem CID: 44424838
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| Compound Synonyms | nystatin, Nystatin (Fungicidin), SCHEMBL10073781, VQOXZBDYSJBXMA-VHFLTRTASA-N, 1400-61-9, s1934, AKOS024464748, CCG-270578, NCGC00386193-01, Q251005, (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C47H75NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQOXZBDYSJBXMA-VHFLTRTASA-N |
| Fcsp3 | 0.7021276595744681 |
| Logs | -2.925 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.457 |
| Compound Name | Nystatin (Fungicidin) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 925.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 925.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 926.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -5.257863400000005 |
| Inchi | InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,40+,41+,42+,43-,44+,46+,47+/m0/s1 |
| Smiles | C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all