Back to Search
Molecule
Salvianolic Acid B
CAS: 121521-90-2 · C36H30O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121521-90-2
- Molecular Formula
- C36H30O16
- Molecular Mass
- 718.62 g/mol
Identifiers
CAS Registry Number
121521-90-2
SMILES
O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI Key
SNKFFCBZYFGCQN-VWUOOIFGSA-N
InChI
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
Names and Synonyms
- Salvianolic Acid B Common Name
- 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)- Synonym
- 3-Benzofurancarboxylic acid, 4-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, [2S-[2α,3β(S*),4[E(S*)]]]- Synonym
- 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)- Synonym
- Lithospermic acid B Synonym
- Dan Shen Suan B Synonym
- Danfensuan B Synonym
- Salvianolic acid B Synonym
- ZINC 49538628 Synonym
- Lithospermate B Synonym
- Salvianolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 718.62 g/mol | CAS Common Chemistry |
| 718.6200000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)OC(C(=O)O)CC5=CC=C(O)C(O)=C5)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNKFFCBZYFGCQN-VWUOOIFGSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | Salvianolic acid B | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 278.03999999999996 Ų | RDKit |
| 278.04 Ų | RDKit | |
| LogP | 3.334500000000003 | RDKit |
| 3.3345 | RDKit | |
| Molar Refractivity | 175.0051999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 718.15338488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
Convert
Quick conversion
MW = 718.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C36H30O16.
