Geometry & MOs

Info

ID:

170896

PubChem CID:

75296127

Reduced:

Cl2N7O18C69H87 (1)

Stoich.:

A2B7C18D69E87 (1)

Weight, g/mol:

1379.611065

ΔHf, kcal/mol:

-744.14

Dipole, Da:

15.62

IP(EA), eV:

 -9.5(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,12-diacetyloxy-15-[2-[2-[[6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]-methylamino]ethyl-methylcarbamoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;dihydrochloride

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)N(C)CCNC(=O)C(CCCCN)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C)N)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)OC(=O)C.Cl.Cl

DOS

IR

Vibrations