Geometry & MOs

Info

ID:

308095

PubChem CID:

125316918

Reduced:

N3O4H25C26 (1)

Stoich.:

A3B4C25D26 (1)

Weight, g/mol:

603.330836

ΔHf, kcal/mol:

-20.62

Dipole, Da:

7.34

IP(EA), eV:

 -8.64(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R)-2-[[2-[(Z)-[(8S,9R,10R,13R,14R,17S)-17-acetyl-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-(2H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)NCCC5=C6C=CC=CC6=NC5

DOS

IR

Vibrations