Geometry & MOs

Info

ID:

326638

PubChem CID:

126687929

Reduced:

SN8O13C48H72 (1)

Stoich.:

AB8C13D48E72 (1)

Weight, g/mol:

831.546977

ΔHf, kcal/mol:

-594.45

Dipole, Da:

4.79

IP(EA), eV:

 -9.18(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-1-[[(1S)-1-amino-2-[[2-[[(1S)-1-[4-hydroxy-3-[(Z)-2-hydroxyhex-3-en-3-yl]phenyl]-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)NCC(=O)NS(=O)(=O)C)O

DOS

IR

Vibrations