Geometry & MOs

Info

ID:

127133

PubChem CID:

50992006

Reduced:

O2N6C33H34 (1)

Stoich.:

A2B6C33D34 (1)

Weight, g/mol:

849.793796

ΔHf, kcal/mol:

23.92

Dipole, Da:

3.2

IP(EA), eV:

 -8.15(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-1-[7-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]heptoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine

Drug info:

PubChemData

Smile

CNC1=CC(=NC=N1)N2C=C(C3=C2C=C(C=C3)C4=CC(=CC=C4)NC(=O)NC5CCCCC5)C6=CC=C(C=C6)OC

DOS

IR

Vibrations