Geometry & MOs

Info

ID:

326594

PubChem CID:

126687844

Reduced:

N8O12C49H76 (1)

Stoich.:

A8B12C49D76 (1)

Weight, g/mol:

1041.615057

ΔHf, kcal/mol:

-545.45

Dipole, Da:

5.37

IP(EA), eV:

 -9.22(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (7S,10S,13S)-7-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,20-dimethoxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-13-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations