Geometry & MOs

Info

ID:

326662

PubChem CID:

126687963

Reduced:

N6O11C39H46 (1)

Stoich.:

A6B11C39D46 (1)

Weight, g/mol:

950.453805

ΔHf, kcal/mol:

-423.21

Dipole, Da:

3.31

IP(EA), eV:

 -9.14(-0.61)

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]amino]-4-hydroxybutanoyl]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

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](CCC4=CC=CC=C4)NC(=O)[C@@H](CO)N(C)C(=O)C)O)C(=O)O

DOS

IR

Vibrations