chempirical

Segetalin B

C24H32N6O5CAS 164991-89-3484.56 g/mol

Open in Covalent MOL file
ONHONHONHOHNONHNH
AmideLactam

Properties

Molecular formula
C24H32N6O5
Molar mass
484.56 g/mol
Exact mass
484.2434 Da
logP
-0.52Crippen estimate
Polar surface area
161.3 Ų
H-bond donors / acceptors
6 / 5
Rotatable bonds
3
Stereocentres
S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
164991-89-3
SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
InChIKey
VBQDUSUKSGAFMN-OACKDKIBSA-N
InChI
InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1

Weigh it out

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Work with Segetalin B

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

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

Elsewhere

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