Geometry & MOs

Info

ID:

219714

PubChem CID:

85164637

Reduced:

S2O5N9C23H24 (1)

Stoich.:

A2B5C9D23E24 (1)

Weight, g/mol:

570.320606

ΔHf, kcal/mol:

2.1

Dipole, Da:

5.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.003747

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-(11,16-diethyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl)propanoate

Drug info:

PubChemData

Smile

CC1=NC(=NN1C)C2=C[N+](=CC=C2)CC3=C(N4C(C(C4=O)NC(=O)C(=NOC)C5=CSC(=N5)N)SC3)C(=O)O

DOS

IR

Vibrations