Geometry & MOs

Info

ID:

308076

PubChem CID:

125316856

Reduced:

N4O5C23H24 (1)

Stoich.:

A4B5C23D24 (1)

Weight, g/mol:

548.288637

ΔHf, kcal/mol:

-173.33

Dipole, Da:

8.45

IP(EA), eV:

 -9.31(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[2-[(E)-[(8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2C[C@H](N[C@]23C4=CC=CC=C4NC3=O)CC(=O)N

DOS

IR

Vibrations