Geometry & MOs

Info

ID:

49652

PubChem CID:

11533455

Reduced:

SN6H26C30 (1)

Stoich.:

AB6C26D30 (1)

Weight, g/mol:

502.365825

ΔHf, kcal/mol:

174.69

Dipole, Da:

5.58

IP(EA), eV:

 -8.41(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4aS,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC3=NC=CN=C3C=C2)C4=CC=CC5=C4N=C(N5)C6=CC=C(C=C6)C7=CSC=C7

DOS

IR

Vibrations