Geometry & MOs

Info

ID:

146329

PubChem CID:

53671178

Reduced:

BrO2S2N4C10H13 (1)

Stoich.:

AB2C2D4E10F13 (1)

Weight, g/mol:

720.547265

ΔHf, kcal/mol:

51.76

Dipole, Da:

2.92

IP(EA), eV:

-8.95(-0.88)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

6-[[(4R)-4-[(3R,8R,9S,10S,12S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxypentanoyl]amino]-N-(5-hydroxypentyl)hexanamide

Drug info:

PubChemData

Smile

C1CN=C(C1[N+](=O)[O-])NCCSCC2=NSC=C2Br

DOS

IR

Vibrations