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Molecule
Joro Toxin
CAS: 112163-33-4 · C27H47N7O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112163-33-4
- Molecular Formula
- C27H47N7O6
- Molecular Mass
- 565.72 g/mol
Identifiers
CAS Registry Number
112163-33-4
SMILES
N=C(O)C[C@H](N=C(O)Cc1ccc(O)cc1O)C(O)=NCCCCCN=C(O)CCNCCCCNCCCN
InChI Key
SJLRBGDPTALRDM-QFIPXVFZSA-N
InChI
InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
Names and Synonyms
- Joro Toxin Synonym
- Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-, (S)- Synonym
- Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-, (2S)- Synonym
- (2S)-N1-[5-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]butanediamide Synonym
- Neurotoxin 3 (Nephila clavata) Synonym
- Jorotoxin 3 Synonym
- JSTX 3 Synonym
- Joro spider toxin 3 Synonym
- Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]-, (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 565.72 g/mol | CAS Common Chemistry |
| 565.7160000000002 g/mol | RDKit | |
| 565.716 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Joro_toxin | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CC(NC(=O)CC1=CC=C(O)C=C1O)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJLRBGDPTALRDM-QFIPXVFZSA-N | CAS Common Chemistry |
| Name | (2S)-N1-[5-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]butanediamide | CAS Common Chemistry |
| Joro toxin | CAS Common Chemistry | |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 232.39000000000004 Ų | RDKit |
| 232.39 Ų | RDKit | |
| 220.54 Ų | chempirical lib | |
| LogP | 2.6723700000000017 | RDKit |
| 2.6724 | RDKit | |
| Molar Refractivity | 159.2742999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6296 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 565.358782224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 565.72 g/mol. Edit any field — others recompute live.
