Geometry & MOs

Info

ID:

326663

PubChem CID:

126687965

Reduced:

N8O11C50H62 (1)

Stoich.:

A8B11C50D62 (1)

Weight, g/mol:

952.52697

ΔHf, kcal/mol:

-410.73

Dipole, Da:

9.32

IP(EA), eV:

 -9.37(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H](CCO)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@H]3C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H](NC(=O)[C@@H](NC3=O)C)C(=O)O)O)N

DOS

IR

Vibrations