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Molecule
Wilforine
CAS: 11088-09-8 · C43H49NO18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 11088-09-8
- Molecular Formula
- C43H49NO18
- Molecular Mass
- 867.85 g/mol
Identifiers
CAS Registry Number
11088-09-8
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)c1ccccc1)C2OC(C)=O)C4(C)O
InChI Key
ZOCKGJZEUVPPPI-UHFFFAOYSA-N
InChI
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3
Names and Synonyms
- Wilforine Common Name
- 8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione, 10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-, (8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)- Synonym
- Wilforine Synonym
- Evonimine, 8-(acetyloxy)-O2-benzoyl-O2-deacetyl-8-deoxo-, (8α)- Synonym
- (8R,9R,10R,11S,12S,13R,14R,15S,18S,21S,22S,23R)-10,13,22,23-Tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione Synonym
- 8,11-Epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridine-5,17(18H)-dione, 10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-14-(benzoyloxy)-7,8,9,10,12,13,14,15,19,20-decahydro-21-hydroxy-8,18,21-trimethyl-, [8R-(8R*,9R*,10R*,11S*,12S*,13R*,14R*,15S*,18S*,21S*,22S*,23R*)]- Synonym
- 26-Deoxywilfordine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 867.85 g/mol | CAS Common Chemistry |
| 867.8540000000003 g/mol | RDKit | |
| 867.854 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)C=5C=CC=CC5)C(OC(=O)C(C)CCC6=NC=CC=C16)C3(O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOCKGJZEUVPPPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-163 °C | CAS Common Chemistry |
| Name | Wilforine | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 252.74999999999994 Ų | RDKit |
| 252.75 Ų | RDKit | |
| 252.22 Ų | chempirical lib | |
| LogP | 2.1565000000000034 | RDKit |
| 2.1565 | RDKit | |
| Molar Refractivity | 205.1467999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5581 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 867.2949637280002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 867.85 g/mol. Edit any field — others recompute live.
