Geometry & MOs

Info

ID:

179888

PubChem CID:

76550141

Reduced:

SN28O36C115H176 (1)

Stoich.:

AB28C36D115E176 (1)

Weight, g/mol:

489.287909

ΔHf, kcal/mol:

-1335.47

Dipole, Da:

16.36

IP(EA), eV:

 -8.47(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)-4-phenylbutan-2-ol

Drug info:

PubChemData

Smile

CC(C)CC(C(=N)O)N=C(C(C(C)C)N=C(C(CCC(=O)O)N=C(CN=C(CN=C(C(CC(=N)O)N=C(C(C)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)C)N=C(C(CCC(=O)O)N=C(C(CC(C)C)N=C(C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N=C(C(CC(C)C)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCSC)N=C(C(CCCCN)N=CCN=CCN=CC(CC3=CC=CC=C3)N=CCN=CCN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

DOS

IR

Vibrations