Geometry & MOs

Info

ID:

84354

PubChem CID:

49865961

Reduced:

N3C30H41 (1)

Stoich.:

A3B30C41 (1)

Weight, g/mol:

561.45458

ΔHf, kcal/mol:

31.82

Dipole, Da:

1.75

IP(EA), eV:

 -8.69(0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]amino]ethyl]phenol

Drug info:

PubChemData

Smile

C1CCN(C1)CCNC2CC3(CC(C2C(C3)C4=CC=CC=C4)C5=CC=CC=C5)N6CCCC6

DOS

IR

Vibrations