Geometry & MOs

Info

ID:

326665

PubChem CID:

126687968

Reduced:

SN9O13C49H75 (1)

Stoich.:

AB9C13D49E75 (1)

Weight, g/mol:

938.51132

ΔHf, kcal/mol:

-592.97

Dipole, Da:

3.86

IP(EA), eV:

 -8.97(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]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-carbonyl]amino]acetic 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)N[C@@H](C)C(=O)NS(=O)(=O)C)O)N

DOS

IR

Vibrations