Geometry & MOs

Info

ID:

298605

PubChem CID:

117651721

Reduced:

ClSO8N9C36H36 (1)

Stoich.:

ABC8D9E36F36 (1)

Weight, g/mol:

598.401355

ΔHf, kcal/mol:

-183.06

Dipole, Da:

5.26

IP(EA), eV:

 -9.41(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-5-yl]-3-oxopropanimidate;hydrochloride

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC[C@H](COC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=COC(=N3)C4=CC=C(C=C4)Cl)N)C#N)OC(=O)C(C)NC(=O)CN)NC(=O)CN

DOS

IR

Vibrations