Geometry & MOs

Info

ID:

322993

PubChem CID:

126671688

Reduced:

ClS2O7N10C52H59 (1)

Stoich.:

AB2C7D10E52F59 (1)

Weight, g/mol:

1069.471619

ΔHf, kcal/mol:

-137.29

Dipole, Da:

11.56

IP(EA), eV:

 -8.76(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[4-[3-[3-[2-[[3,3-dimethyl-1-[2-[[4-(3-methylfuran-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]phenyl]cyclopropyl] 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-oxa-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC[C@H](C)OC4=NC=C(C=C4)OCC(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations