chempirical

Demethyldolastatin 10

C41H66N6O6SCAS 203849-91-6771.07 g/mol

Open in Covalent MOL file
ONONHNSOONONHOHN
AmideEtherSecondary amine

Properties

Molecular formula
C41H66N6O6S
Molar mass
771.07 g/mol
Exact mass
770.4765 Da
logP
4.85Crippen estimate
Polar surface area
142.2 Ų
H-bond donors / acceptors
3 / 9
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
203849-91-6
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)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChIKey
BLUGYPPOFIHFJS-UUFHNPECSA-N
InChI
InChI=1S/C41H66N6O6S/c1-12-27(6)36(46(9)41(51)35(26(4)5)45-39(50)34(42-8)25(2)3)32(52-10)24-33(48)47-21-16-19-31(47)37(53-11)28(7)38(49)44-30(40-43-20-22-54-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,42H,12,16,19,21,23-24H2,1-11H3,(H,44,49)(H,45,50)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1

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

Names and synonyms

1 names
  • Monomethyl dolastatin 10

Work with Demethyldolastatin 10

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

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

Elsewhere

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