Geometry & MOs

Info

ID:

308383

PubChem CID:

125326760

Reduced:

BrN3O5H20C21 (1)

Stoich.:

AB3C5D20E21 (1)

Weight, g/mol:

463.329774

ΔHf, kcal/mol:

-69.0

Dipole, Da:

10.4

IP(EA), eV:

 -9.13(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[(4S)-4-[(3S,5R,7R,8S,9R,10S,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

Drug info:

PubChemData

Smile

COCCN1[C@@H](C2=C(C1=O)N=N[C@H]2C3=CC=CC=C3O)C4=CC(=C(C(=C4)Br)O)OC

DOS

IR

Vibrations