Geometry & MOs

Info

ID:

404532

PubChem CID:

135066689

Reduced:

BrS2N4O10C36H37 (1)

Stoich.:

AB2C4D10E36F37 (1)

Weight, g/mol:

412.224974

ΔHf, kcal/mol:

-233.96

Dipole, Da:

3.1

IP(EA), eV:

 -9.42(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-5-[(1R,5S,10S,11R,12R,16R)-7,11-bis(hydroxymethyl)-3,3,10-trimethyl-2,4-dioxapentacyclo[8.5.1.01,5.06,16.012,16]hexadeca-6,8-dien-9-yl]-3-methylpent-2-en-4-yn-1-ol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H]1CN(CC(=C1)C2=C(CN(C2)S(=O)(=O)C3=CC=C(C=C3)Br)C(=C)COC(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations