Geometry & MOs

Info

ID:

326651

PubChem CID:

126687947

Reduced:

N8O13C65H82 (1)

Stoich.:

A8B13C65D82 (1)

Weight, g/mol:

950.453805

ΔHf, kcal/mol:

-482.11

Dipole, Da:

10.05

IP(EA), eV:

 -8.62(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]-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-carboxylic acid

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N(C)[C@H](COCC3=CC=CC=C3)C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@H]4C5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)C[C@H](NC(=O)[C@@H](NC4=O)C)C(=O)OC)OC)N

DOS

IR

Vibrations