Geometry & MOs

Info

ID:

326553

PubChem CID:

126687769

Reduced:

N7O11C46H79 (1)

Stoich.:

A7B11C46D79 (1)

Weight, g/mol:

938.547705

ΔHf, kcal/mol:

-572.6

Dipole, Da:

8.5

IP(EA), eV:

 -9.04(-0.25)

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-(2-methoxyethyl)-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)[C@H](CCO)C(=O)N[C@@H](C(=O)NCC(=O)N(C)[C@@H](C1=CC(=C(C=C1)O)/C=C/C([C@H](C)[C@H](C)C(O)O)O)C(=O)N[C@@H](C)C(=O)NC)N

DOS

IR

Vibrations