Geometry & MOs

Info

ID:

326565

PubChem CID:

126687788

Reduced:

N9O12C48H73 (1)

Stoich.:

A9B12C48D73 (1)

Weight, g/mol:

894.485105

ΔHf, kcal/mol:

-546.62

Dipole, Da:

13.18

IP(EA), eV:

 -8.92(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-4-amino-2-(hexadecanoylamino)-4-oxobutanoyl]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-carboxylic acid

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)NCC(C(=O)N)O)O)N

DOS

IR

Vibrations