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Molecule
Wilforgine
CAS: 37239-47-7 · C41H47NO19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37239-47-7
- Molecular Formula
- C41H47NO19
- Molecular Mass
- 857.82 g/mol
Identifiers
CAS Registry Number
37239-47-7
SMILES
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(=O)c1ccoc1)C2OC(C)=O)C4(C)O
InChI Key
QFIYSPKZWOALMZ-UHFFFAOYSA-N
InChI
InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3
Names and Synonyms
- Wilforgine Common Name
- 3-Furancarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,18S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-21-hydroxy-8,18,21-trimethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridin-14-yl ester Synonym
- Evonimine, 8-(acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)-, (8α)- Synonym
- Wilforgine Synonym
- Wilforgin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 857.82 g/mol | CAS Common Chemistry |
| 857.8150000000003 g/mol | RDKit | |
| 857.815 g/mol | RDKit | |
| 888.738 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OCC2(OC34C(OC(=O)C)C2C(OC(=O)C)C(OC(=O)C)C4(COC(=O)C)C(OC(=O)C)C(OC(=O)C5=COC=C5)C(OC(=O)C(C)CCC6=NC=CC=C16)C3(O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFIYSPKZWOALMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | Wilforgine | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 265.88999999999993 Ų | RDKit |
| 265.89 Ų | RDKit | |
| 252.22 Ų | chempirical lib | |
| LogP | 1.7495000000000025 | RDKit |
| 1.7495 | RDKit | |
| Molar Refractivity | 197.4127999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5854 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 857.2742282840002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 857.82 g/mol. Edit any field — others recompute live.
