Geometry & MOs

Info

ID:

45275

PubChem CID:

10510469

Reduced:

BrNH22C30 (2)

Stoich.:

ABC22D30 (2)

Weight, g/mol:

1154.48464

ΔHf, kcal/mol:

303.6

Dipole, Da:

17.75

IP(EA), eV:

 -5.47(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-30-[(4-azido-3-(125I)iodanylphenyl)methoxy]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC(=C2C3=CC=[N+](C=C3)CC[N+]4=CC=C(C=C4)C5=C(C=C(C=C5C6=CC=CC=C6)C7=CC=C(C=C7)Br)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=C(C=C1)Br

DOS

IR

Vibrations