Geometry & MOs

Info

ID:

175898

PubChem CID:

75966237

Reduced:

F3S6O10N13H48C51 (1)

Stoich.:

A3B6C10D13E48F51 (1)

Weight, g/mol:

1137.199483

ΔHf, kcal/mol:

-335.83

Dipole, Da:

17.55

IP(EA), eV:

 -8.74(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[8-(4-amino-1,3-thiazol-2-yl)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-35-yl]-phenylmethyl] acetate

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)N)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)OC(=O)C)C(C)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations