chempirical

Auristatin E

C40H69N5O7CAS 160800-57-7732.02 g/mol

Open in Covalent MOL file
ONONHHOOONONHON
AlcoholAmideEtherTertiary amine

Properties

Molecular formula
C40H69N5O7
Molar mass
732.02 g/mol
Exact mass
731.5197 Da
logP
3.87Crippen estimate
Polar surface area
140.8 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
20
Stereocentres
S, S, R, S, R, 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
160800-57-7
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](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChIKey
WOWDZACBATWTAU-FEFUEGSOSA-N
InChI
InChI=1S/C40H69N5O7/c1-14-26(6)35(44(11)40(50)33(24(2)3)42-39(49)34(25(4)5)43(9)10)31(51-12)23-32(46)45-22-18-21-30(45)37(52-13)27(7)38(48)41-28(8)36(47)29-19-16-15-17-20-29/h15-17,19-20,24-28,30-31,33-37,47H,14,18,21-23H2,1-13H3,(H,41,48)(H,42,49)/t26-,27+,28+,30-,31+,33-,34-,35-,36+,37+/m0/s1

Weigh it out

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

Work with Auristatin E

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

Vedotin646502-53-687 % similar Mcmmae863971-24-881 % similar Auristatin F163768-50-177 % similar Monomethylauristatin F745017-94-167 % similar Monomethyl auristatin E474645-27-762 % similar Demethyldolastatin 10203849-91-662 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-553 % similar Basifungin127785-64-234 % similar

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

Elsewhere

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