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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
Names and Synonyms:
Wilforgine
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
Evonimine, 8-(acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)-, (8α)-
Wilforgine
Wilforgin
Identifiers:
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:
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
Key Properties
Melting Point
211 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 857.82 g/mol | CAS Common Chemistry |
| 857.8150000000003 g/mol | RDKit | |
| 857.2742282840002 g/mol | RDKit | |
| 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 |
| LogP | 1.7495000000000025 | RDKit |
| Molar Refractivity | 197.4127999999994 | RDKit |
