Geometry & MOs

Info

ID:

134398

PubChem CID:

51690424

Reduced:

S2N3O5C20H27 (1)

Stoich.:

A2B3C5D20E27 (1)

Weight, g/mol:

501.296462

ΔHf, kcal/mol:

-206.77

Dipole, Da:

5.92

IP(EA), eV:

 -9.39(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(2S)-2-hydroxy-4-[[2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3,3-dimethylbutanoate

Drug info:

PubChemData

Smile

CC[C@@H](C)N([C@H]1CCS(=O)(=O)C1)C(=O)CN2C(=O)[C@@]3(CCCC4=C3C=CS4)NC2=O

DOS

IR

Vibrations