Geometry & MOs

Info

ID:

2051

PubChem CID:

5670

Reduced:

N5O7C44H57 (1)

Stoich.:

A5B7C44D57 (1)

Weight, g/mol:

767.425799

ΔHf, kcal/mol:

-231.36

Dipole, Da:

7.92

IP(EA), eV:

 -8.26(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[13-(10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]acetate

Drug info:

PubChemData

Smile

CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(CC(=O)OC)C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)O

DOS

IR

Vibrations