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Molecule
Tomatine
CAS: 17406-45-0 · C50H83NO21
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17406-45-0
- Molecular Formula
- C50H83NO21
- Molecular Mass
- 1034.20 g/mol
Identifiers
CAS Registry Number
17406-45-0
SMILES
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
REJLGAUYTKNVJM-SGXCCWNXSA-N
InChI
InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
Names and Synonyms
- Tomatine Synonym
- β-D-Galactopyranoside, (3β,5α,22β,25S)-spirosolan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)- Synonym
- Tomatine Synonym
- α-Tomatine Synonym
- Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-piperidine], β-D-galactopyranoside deriv. Synonym
- Spirosolane, β-D-galactopyranoside deriv. Synonym
- (3β,5α,22β,25S)-Spirosolan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside Synonym
- Lycopersicin Synonym
- NSC 234440 Synonym
- NSC 9223 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1034.20 g/mol | CAS Common Chemistry |
| 1034.2000000000003 g/mol | RDKit | |
| 1034.2 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(OC(CO)C(O)C2OC3OCC(O)C(O)C3O)OC4C(O)C(O)C(OC5CCC6(C)C(CCC7C6CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C5)OC4CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=REJLGAUYTKNVJM-SGXCCWNXSA-N | CAS Common Chemistry |
| Melting Point | 263-268 °C | CAS Common Chemistry |
| Name | Tomatine | CAS Common Chemistry |
| Heavy Atom Count | 72 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 337.86 Ų | RDKit |
| LogP | -2.6972999999999807 | RDKit |
| -2.6973 | RDKit | |
| Molar Refractivity | 244.30229999999918 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 1033.545758676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 1034.20 g/mol. Edit any field — others recompute live.
