Geometry & MOs

Info

ID:

436839

PubChem CID:

135212099

Reduced:

O2N3C20H27 (2)

Stoich.:

A2B3C20D27 (2)

Weight, g/mol:

458.412381

ΔHf, kcal/mol:

-144.82

Dipole, Da:

8.42

IP(EA), eV:

 -8.59(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-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)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC(=NC=C5)N6C7CCCC6COC7)C=C3

DOS

IR

Vibrations