Geometry & MOs

Info

ID:

326597

PubChem CID:

126687853

Reduced:

N8O11C55H80 (1)

Stoich.:

A8B11C55D80 (1)

Weight, g/mol:

938.547705

ΔHf, kcal/mol:

-455.95

Dipole, Da:

12.39

IP(EA), eV:

 -8.83(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-2-hydroxypropyl]-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-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N[C@H](CCOCC1=CC=CC=C1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H]2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)C[C@H](NC(=O)[C@@H](NC2=O)C)C(=O)OC)OC)N)N

DOS

IR

Vibrations