Azonosítás

Monomethylauristatin E

Nincs megadva · C39H67N5O7

01Azonosítás

Lazychem ID	LC-101338
CAS RN	Nincs megadva
PubChem CID	11542188
Molecular formula	C39H67N5O7
Molecular weight	718.0 g/mol
IUPAC name	(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
InChIKey	DASWEROEPLKSEI-UIJRFTGLSA-N

02Szerkezet és sztereokémia

Two-dimensional chemical structure of Monomethylauristatin E — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 10 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	10
Ring count	2
Secondary amines	1
Tertiary amines	0

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)NC
InChI	Nincs megadva

03Stereochemistry

The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres10Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 1,024Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.