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Molecule
Nigericin
CAS: 28380-24-7 · C40H68O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28380-24-7
- Molecular Formula
- C40H68O11
- Molecular Mass
- 724.97 g/mol
Identifiers
CAS Registry Number
28380-24-7
SMILES
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C
InChI Key
DANUORFCFTYTSZ-SJSJOXFOSA-N
InChI
InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1
Names and Synonyms
- Nigericin Common Name
- Nigericin Synonym
- 1,6-Dioxaspiro[4.5]decane, nigericin deriv. Synonym
- Polyetherin A Synonym
- X 464 Synonym
- Azalomycin M Synonym
- Antibiotic X 464 Synonym
- Antibiotic K 178 Synonym
- Helixin C Synonym
- Stereoisomer of tetrahydro-6-[[9-methoxy-2,4,10-trimethyl-2-[octahydro-2,3′-dimethyl-5′-[tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2′-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]methyl]-α,3-dimethyl-2H-pyran-2-acetic acid Synonym
- Antibiotic M 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 724.97 g/mol | CAS Common Chemistry |
| 724.9730000000002 g/mol | RDKit | |
| 724.973 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)C1OC(CCC1C)CC2OC3(OC(C)(CC3C)C4OC(C)(CC4)C5OC(CC5C)C6OC(O)(CO)C(C)CC6C)C(C)C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DANUORFCFTYTSZ-SJSJOXFOSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C | CAS Common Chemistry |
| Name | Nigericin | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 142.37 Ų | RDKit |
| LogP | 5.705600000000006 | RDKit |
| 5.7056 | RDKit | |
| Molar Refractivity | 188.73639999999938 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.975 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 724.4761629959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 724.97 g/mol. Edit any field — others recompute live.
