Geometry & MOs

Info

ID:

443608

PubChem CID:

135259472

Reduced:

SN4O8C29H32 (2)

Stoich.:

AB4C8D29E32 (2)

Weight, g/mol:

1397.610108

ΔHf, kcal/mol:

-521.84

Dipole, Da:

11.41

IP(EA), eV:

 -8.38(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[[5-[[4-[2-[[2-[3-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3C(C2)[C@H](NC4=C(C3=O)C=CC(=C4)OCCCOC5=CC6=C(C=C5)C(=O)N7C=C(CC7C(N6)S(=O)(=O)O)C8=CC=C(C=C8)OC)S(=O)(=O)O)NC(=O)C(C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O

DOS

IR

Vibrations