Geometry & MOs

Info

ID:

169430

PubChem CID:

75103861

Reduced:

N3O3C28H32 (2)

Stoich.:

A3B3C28D32 (2)

Weight, g/mol:

1135.69733

ΔHf, kcal/mol:

-133.28

Dipole, Da:

9.46

IP(EA), eV:

 -9.0(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[4-[[5-(3-benzyl-2,4-dioxo-1,3-diazinan-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxymethyl]triazol-1-yl]hexyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1CCC(=O)NN=CC2=CC=C(CN3CC4=CC=CC=C4CC3C(=O)NN=CC5=CC(=CC=C5)C(=O)OC6CCC7(C8CCC9(C1CCC9C8C(CC7C6)OC(=O)C1=CC=NC=C1)C)C)C=C2

DOS

IR

Vibrations