chempirical

Mcmmae

C49H78N6O10CAS 863971-24-8911.19 g/mol

Open in Covalent MOL file
ONONHHOOONONHONONOO
AlcoholAlkeneAmideEtherLactam

Properties

Molecular formula
C49H78N6O10
Molar mass
911.19 g/mol
Exact mass
910.5779 Da
logP
4.25Crippen estimate
Polar surface area
195.2 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
26
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
863971-24-8
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(=O)CCCCCN3C(=O)C=CC3=O
InChIKey
UGJOTJHSQWBROP-AXJCKIDNSA-N
InChI
InChI=1S/C49H78N6O10/c1-13-32(6)44(37(64-11)29-41(59)54-28-20-23-36(54)46(65-12)33(7)47(61)50-34(8)45(60)35-21-16-14-17-22-35)53(10)49(63)42(30(2)3)51-48(62)43(31(4)5)52(9)38(56)24-18-15-19-27-55-39(57)25-26-40(55)58/h14,16-17,21-22,25-26,30-34,36-37,42-46,60H,13,15,18-20,23-24,27-29H2,1-12H3,(H,50,61)(H,51,62)/t32-,33+,34+,36-,37+,42-,43-,44-,45+,46+/m0/s1

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Names and synonyms

1 names
  • Mc-MMAE

Work with Mcmmae

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. All similar compounds

Elsewhere

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