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.

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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

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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.

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Elsewhere

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