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Molecule
(3Β,22Β,25S)-Spirosol-5-En-3-Yl O-6-Deoxy-Α-L-Mannopyranosyl-(1→2)-O-[Β-D-Glucopyranosyl-(1→3)]-Β-D-Galactopyranoside
CAS: 20318-30-3 · C45H73NO16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20318-30-3
- Molecular Formula
- C45H73NO16
- Molecular Mass
- 884.07 g/mol
Identifiers
CAS Registry Number
20318-30-3
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-AQZQQWEISA-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-/m0/s1
Names and Synonyms
- (3Β,22Β,25S)-Spirosol-5-En-3-Yl O-6-Deoxy-Α-L-Mannopyranosyl-(1→2)-O-[Β-D-Glucopyranosyl-(1→3)]-Β-D-Galactopyranoside Synonym
- β-D-Galactopyranoside, (3β,22β,25S)-spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]- Synonym
- α-Solamarine Synonym
- (3β,22β,25S)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside Synonym
- α-Solamarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 884.07 g/mol | 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QCTMYNGDIBTNSK-AQZQQWEISA-N | CAS Common Chemistry |
| Melting Point | 278-281 °C (decomp) @ Solvent: Methanol, Acetone | CAS Common Chemistry |
| Name | (3β,22β,25S)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside | 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 884.07 g/mol. Edit any field — others recompute live.
