Geometry & MOs

Info

ID:

307247

PubChem CID:

125293024

Reduced:

SN3O7C40H43 (1)

Stoich.:

AB3C7D40E43 (1)

Weight, g/mol:

709.282172

ΔHf, kcal/mol:

-205.15

Dipole, Da:

9.41

IP(EA), eV:

 -8.88(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-3-benzylsulfanyl-2-[[(2S)-2-[[2-[(5R,6S)-3-tert-butyl-5,9-dimethyl-7-oxo-5,6-dihydrofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(2H-indol-3-yl)propanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](C(=O)OC2=C1C=C3C(=COC3=C2C)C(C)(C)C)CC(=O)N[C@H](CC4=C5C=CC=CC5=NC4)C(=O)N[C@H](CSCC6=CC=CC=C6)C(=O)O

DOS

IR

Vibrations