Geometry & MOs

Info

ID:

326566

PubChem CID:

126687789

Reduced:

N8O11C45H66 (1)

Stoich.:

A8B11C45D66 (1)

Weight, g/mol:

881.489856

ΔHf, kcal/mol:

-496.57

Dipole, Da:

11.72

IP(EA), eV:

 -9.19(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[(2R)-2-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]propanoyl]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@H](CC(=O)N)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)O)O)N

DOS

IR

Vibrations