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Syrosingopine
CAS: 84-36-6 | C35H42N2O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-36-6
Molecular Formula:
C35H42N2O11
Molecular Mass:
666.72 g/mol
Names and Synonyms:
Syrosingopine
Isotense
Yohimban-16-carboxylic acid, 18-[[4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-, methyl ester, (3β,16β,17α,18β,20α)-
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester) ethyl carbonate (ester)
Reserpic acid, methyl ester, ester with syringic acid, ethyl carbonate
Carbethoxysyringoyl methylreserpate
Methyl carbethoxysyringoyl reserpate
Methyl reserpate ester of syringic acid ethyl carbonate
Singoserp
Syringic acid ethyl carbonate ester with methyl reserpate
Syrosingopine
Su 3118
Syrosingopin
Syringopine
Siringina
Seniramin
Londomin
Raunova
NSC 77030
SML 1908
Identifiers:
SMILES:
CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC
InChI:
InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1
Key Properties
Melting Point
177 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 666.72 g/mol | CAS Common Chemistry |
| 666.7240000000003 g/mol | RDKit | |
| 666.2788601640001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=C(OC)C=C(C=C1OC)C(=O)OC2CC3CN4CCC=5C=6C=CC(OC)=CC6NC5C4CC3C(C(=O)OC)C2OC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCDNRPPFBQDQHR-SSYATKPKSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Syrosingopine | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.08 Ų | RDKit |
| LogP | 4.697800000000004 | RDKit |
| Molar Refractivity | 171.7851999999995 | RDKit |
