Geometry & MOs

Info

ID:

215175

PubChem CID:

85084305

Reduced:

S2N5O9C35H38 (1)

Stoich.:

A2B5C9D35E38 (1)

Weight, g/mol:

736.445138

ΔHf, kcal/mol:

-213.16

Dipole, Da:

3.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.869932

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-(1,29-dimethyl-6,26-dioxo-5,27-dioxa-16,18-diazanonacyclo[26.9.2.14,37.110,14.120,24.013,18.016,21.029,33.034,38]dotetraconta-10(42),11,13,20,22,24(41)-hexaen-30-yl)pentanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)N(C(=O)N3CC4CC4)CC5CC5)N(S(=O)(=O)C6=CC=C(C=C6)OC)S(=O)(=O)C7=CC=C(C=C7)OC

DOS

IR

Vibrations