Geometry & MOs

Info

ID:

15640

PubChem CID:

446511

Reduced:

S2N8O9C33H42 (1)

Stoich.:

A2B8C9D33E42 (1)

Weight, g/mol:

758.251617

ΔHf, kcal/mol:

-348.7

Dipole, Da:

9.54

IP(EA), eV:

 -9.17(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-benzyl-4-formyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide

Drug info:

PubChemData

Smile

C1[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSS1)N)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CCC(=O)N)CC(=O)N)C=O

DOS

IR

Vibrations