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Molecule
Inositol Nicotinate
CAS: 6556-11-2 · C42H30N6O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6556-11-2
- Molecular Formula
- C42H30N6O12
- Molecular Mass
- 810.73 g/mol
Identifiers
CAS Registry Number
6556-11-2
SMILES
O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
InChI Key
MFZCIDXOLLEMOO-GYSGTQPENA-N
InChI
InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-
Names and Synonyms
- Inositol Nicotinate Synonym
- myo-Inositol, hexa-3-pyridinecarboxylate Synonym
- Inositol, hexanicotinate, myo- Synonym
- Nicotinic acid, hexaester with myo-inositol Synonym
- Esantene Synonym
- Hexanicit Synonym
- Hexanicotinoyl inositol Synonym
- Hexanicotol Synonym
- Hexopal Synonym
- Inositol niacinate Synonym
- Linodil Synonym
- Inositol nicotinate Synonym
- myo-Inositol hexanicotinate Synonym
- meso-Inositol hexanicotinate Synonym
- Dilcit Synonym
- Dilexpal Synonym
- Mesotal Synonym
- Mesonex Synonym
- Palohex Synonym
- Inositol hexanicotinate Synonym
- 3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester Synonym
- Inositol hexaniacinate Synonym
- Hamovannid Synonym
- Meso-inositol hexanicotinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 810.73 g/mol | CAS Common Chemistry |
| 810.7320000000001 g/mol | RDKit | |
| 810.732 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(=O)C=2C=NC=CC2)C(OC(=O)C=3C=NC=CC3)C(OC(=O)C=4C=NC=CC4)C(OC(=O)C=5C=NC=CC5)C1OC(=O)C=6C=NC=CC6)C=7C=NC=CC7 | CAS Common Chemistry |
| InChI | InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36- | CAS Common Chemistry |
| InChI Key | InChIKey=MFZCIDXOLLEMOO-GYSGTQPENA-N | CAS Common Chemistry |
| Melting Point | 254.6 °C | CAS Common Chemistry |
| Name | Inositol nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 235.14 Ų | RDKit |
| 231.96 Ų | chempirical lib | |
| LogP | 3.723600000000003 | RDKit |
| 3.7236 | RDKit | |
| Molar Refractivity | 200.6429999999995 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 810.1921704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 810.73 g/mol. Edit any field — others recompute live.
