chempirical

Vedotin

C39H67N5O7CAS 646502-53-6717.99 g/mol

Open in Covalent MOL file
ONONHHOOONONHOHN
AlcoholAmideEtherSecondary amine

Properties

Molecular formula
C39H67N5O7
Molar mass
717.99 g/mol
Exact mass
717.5040 Da
logP
3.53Crippen estimate
Polar surface area
149.5 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
20
Stereocentres
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
646502-53-6
SMILES
CC[C@H](C)C([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)NC
InChIKey
DASWEROEPLKSEI-AWNAIHLBSA-N
InChI
InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Vcmmae

Work with Vedotin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Monomethyl auristatin E474645-27-7Stereoisomer

Similar compounds

Auristatin E160800-57-787 % similar Monomethylauristatin F745017-94-177 % similar Mcmmae863971-24-876 % similar Demethyldolastatin 10203849-91-671 % similar Auristatin F163768-50-167 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-544 % similar Didemnin B77327-05-032 % similar Basifungin127785-64-231 % similar

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

Elsewhere

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