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Molecule
Solasonine
CAS: 19121-58-5 · C45H73NO16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19121-58-5
- Molecular Formula
- C45H73NO16
- Molecular Mass
- 884.07 g/mol
Identifiers
CAS Registry Number
19121-58-5
SMILES
C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
QCTMYNGDIBTNSK-XEAAVONHSA-N
InChI
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Names and Synonyms
- Solasonine Common Name
- β-D-Galactopyranoside, (3β,22α,25R)-spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]- Synonym
- Solasonine Synonym
- Spirosolane, β-D-galactopyranoside deriv. Synonym
- (3β,22α,25R)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside Synonym
- Solasonin Synonym
- α-Solasonine Synonym
- NSC 82149 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 884.07 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Solasonine | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2C(O)C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(NCC(C)CC8)C(C)C76)C4(C)CC3)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QCTMYNGDIBTNSK-XEAAVONHSA-N | CAS Common Chemistry |
| Melting Point | 284-285 °C (decomp) | CAS Common Chemistry |
| Name | Solasonine | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 258.71 Ų | RDKit |
| LogP | -0.2128999999999921 | RDKit |
| -0.2129 | RDKit | |
| Molar Refractivity | 216.23989999999927 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9556 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 883.4929352559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
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MW = 884.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C45H73NO16.
