Geometry & MOs

Info

ID:

224186

PubChem CID:

85339797

Reduced:

N13O18C56H97 (1)

Stoich.:

A13B18C56D97 (1)

Weight, g/mol:

1272.744173

ΔHf, kcal/mol:

-876.08

Dipole, Da:

3.69

IP(EA), eV:

 -9.43(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[2-[4-[[4-amino-6-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-methyloxan-3-yl]methyl]piperazine-1-carbonyl]phenyl]phenyl]-[4-[[4-amino-6-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-methyloxan-3-yl]methyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CCCCCCCCNC(=O)NCC1C(C(C(O1)OC(C2C(C(C(O2)N3CCC(=O)NC3=O)O)O)C4C(=O)N(C(=O)N4CCCNC(=O)C(C(C(C)C)O)NC(=O)C(C5CCN=C(N5)N)NC(=O)NC(C(C)C)C(=O)O)CCCCCCCC)OC)O

DOS

IR

Vibrations