Geometry & MOs

Info

ID:

180725

PubChem CID:

76675361

Reduced:

Cl3N14O27C86H99 (1)

Stoich.:

A3B14C27D86E99 (1)

Weight, g/mol:

545.230601

ΔHf, kcal/mol:

-814.97

Dipole, Da:

9.62

IP(EA), eV:

 -7.39(-2.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-cyclopentylpyrrolidine-1,3-dicarboxamide

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NOCCN1CCOCC1)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)NCCN1C=CC(=NC1=O)NC(=O)C1=CC(=CC(=C1)C)Cl)O

DOS

IR

Vibrations