Geometry & MOs

Info

ID:

48728

PubChem CID:

11528271

Reduced:

O7N8C78H104 (1)

Stoich.:

A7B8C78D104 (1)

Weight, g/mol:

1288.909782

ΔHf, kcal/mol:

-134.98

Dipole, Da:

4.58

IP(EA), eV:

 -7.45(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-27-[2-(dimethylamino)ethoxy]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Drug info:

PubChemData

Smile

CCCCC(CC)OC1=CC2=C3NC(=C2C=C1OC(CC)CCCC)N=C4C5=CC(=C(C=C5C(=N4)N=C6C7=CC8=C(C=C7C(=N6)N=C9C1=CC(=C(C=C1C(=N3)N9)OC(CC)CCCC)OC(CC)CCCC)[C@H]1C=C[C@@H]8O1)OC(CC)CCCC)OC(CC)CCCC

DOS

IR

Vibrations