Geometry & MOs

Info

ID:

436827

PubChem CID:

135212028

Reduced:

O2N7C34H45 (1)

Stoich.:

A2B7C34D45 (1)

Weight, g/mol:

488.422946

ΔHf, kcal/mol:

-37.45

Dipole, Da:

7.06

IP(EA), eV:

 -8.64(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)C2=CC3=C(CN(CC3)C4=NC=CC(=N4)N5CCN(CC5)C)C=C2)N6CCC(CC6)(C)C)CC(=O)O

DOS

IR

Vibrations