Geometry & MOs

Info

ID:

231264

PubChem CID:

87573277

Reduced:

SN2O4C16H22 (1)

Stoich.:

AB2C4D16E22 (1)

Weight, g/mol:

518.335587

ΔHf, kcal/mol:

-167.17

Dipole, Da:

2.95

IP(EA), eV:

 -9.18(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;(3E,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O.C1C2CC3CN(C2)CC1C(=O)N3

DOS

IR

Vibrations