Joro toxin

C₂₇H₄₇N₇O₆CAS 112163-33-4565.72 g/mol

Open in Covalent MOL file

Phenol Primary amine Secondary amine

Properties

Molecular formula: C₂₇H₄₇N₇O₆
Molar mass: 565.72 g/mol
Exact mass: 565.3588 Da
logP: 2.67Crippen estimate
Polar surface area: 232.4 Å²
H-bond donors / acceptors: 10 / 9
Rotatable bonds: 23
Stereocentres: Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers
H310 Fatal in contact with skin100% of notifiers
H330 Fatal if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

112163-33-4

SMILES

N=C(O)C[C@H](N=C(O)Cc1ccc(O)cc1O)C(O)=NCCCCCN=C(O)CCNCCCCNCCCN

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-, (S)-
Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-, (2S)-
(2S)-N1-[5-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
Neurotoxin 3 (Nephila clavata)
Jorotoxin 3
JSTX 3
Joro spider toxin 3
Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]-, (2S)-

Work with Joro toxin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Kukoamines75288-96-935 % similar N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide1401708-83-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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