Geometry & MOs

Info

ID:

326591

PubChem CID:

126687835

Reduced:

N9O11C47H73 (1)

Stoich.:

A9B11C47D73 (1)

Weight, g/mol:

815.552062

ΔHf, kcal/mol:

-508.73

Dipole, Da:

6.98

IP(EA), eV:

 -8.88(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-1-[[(1S)-1-amino-2-[[2-[[(1S)-1-[3-[(E)-hex-3-en-3-yl]-4-hydroxyphenyl]-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(=O)NCC(=O)N(C)[C@H]1C2CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)NCC(=O)N)O)N

DOS

IR

Vibrations