Geometry & MOs

Info

ID:

181567

PubChem CID:

76761386

Reduced:

S2N7O49C103H131 (1)

Stoich.:

A2B7C49D103E131 (1)

Weight, g/mol:

463.210721

ΔHf, kcal/mol:

-1637.83

Dipole, Da:

30.38

IP(EA), eV:

 -7.6(-2.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaen-19-yl) 2-(tert-butylamino)acetate

Drug info:

PubChemData

Smile

CCC1(C(=O)COC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)OC(=O)CNC(=O)C(CC(=O)CCOCCOCCC(=O)C)CSCC6C7C(C(C(O6)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(O7)C(C1O)O)CO)CO)CO)CSCC(C(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=CC4=CC=CC=C4N=C3C1=C2)CC)NC)CO)CO)O)O

DOS

IR

Vibrations