chempirical

Auristatin F

C40H67N5O8CAS 163768-50-1746.00 g/mol

Open in Covalent MOL file
ONONHOOHOONONHON
AmideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C40H67N5O8
Molar mass
746.00 g/mol
Exact mass
745.4990 Da
logP
3.45Crippen estimate
Polar surface area
157.8 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
21
Stereocentres
S, S, R, S, R, R, 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
163768-50-1
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChIKey
LGNCNVVZCUVPOT-FUVGGWJZSA-N
InChI
InChI=1S/C40H67N5O8/c1-13-26(6)35(44(10)39(49)33(24(2)3)42-38(48)34(25(4)5)43(8)9)31(52-11)23-32(46)45-21-17-20-30(45)36(53-12)27(7)37(47)41-29(40(50)51)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,47)(H,42,48)(H,50,51)/t26-,27+,29-,30-,31+,33-,34-,35-,36+/m0/s1

Weigh it out

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

Work with Auristatin F

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

Monomethylauristatin F745017-94-187 % similar Auristatin E160800-57-777 % similar Vedotin646502-53-667 % similar Demethyldolastatin 10203849-91-665 % similar Mcmmae863971-24-863 % similar Monomethyl auristatin E474645-27-756 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-554 % similar Basifungin127785-64-240 % similar

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

Elsewhere

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