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Molecule
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
Identifiers
CAS Registry Number
84-36-6
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 Key
ZCDNRPPFBQDQHR-SSYATKPKSA-N
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
Names and Synonyms
- Syrosingopine Synonym
- Isotense Synonym
- Yohimban-16-carboxylic acid, 18-[[4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-, methyl ester, (3β,16β,17α,18β,20α)- Synonym
- 3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 4-hydroxy-3,5-dimethoxybenzoate (ester) ethyl carbonate (ester) Synonym
- Reserpic acid, methyl ester, ester with syringic acid, ethyl carbonate Synonym
- Carbethoxysyringoyl methylreserpate Synonym
- Methyl carbethoxysyringoyl reserpate Synonym
- Methyl reserpate ester of syringic acid ethyl carbonate Synonym
- Singoserp Synonym
- Syringic acid ethyl carbonate ester with methyl reserpate Synonym
- Syrosingopine Synonym
- Su 3118 Synonym
- Syrosingopin Synonym
- Syringopine Synonym
- Siringina Synonym
- Seniramin Synonym
- Londomin Synonym
- Raunova Synonym
- NSC 77030 Synonym
- SML 1908 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 666.72 g/mol | CAS Common Chemistry |
| 666.7240000000003 g/mol | RDKit | |
| 666.724 g/mol | RDKit | |
| 667.732 g/mol | chempirical lib | |
| 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 |
| 140.06 Ų | chempirical lib | |
| LogP | 4.697800000000004 | RDKit |
| 4.6978 | RDKit | |
| Molar Refractivity | 171.7851999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5143 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 666.2788601640001 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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20
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 = 666.72 g/mol. Edit any field — others recompute live.
