Geometry & MOs

Info

ID:

443609

PubChem CID:

135259473

Reduced:

SN9O20C69H91 (1)

Stoich.:

AB9C20D69E91 (1)

Weight, g/mol:

1159.514751

ΔHf, kcal/mol:

-787.09

Dipole, Da:

5.14

IP(EA), eV:

 -8.19(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[5-[[5-[[4-[[2-[[2-[3-(4-ethoxy-2-methylbutan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl]-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

CC1=CN2C(C1)C(NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N(C(C6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCN8C(=O)C=CC8=O)OC)S(=O)(=O)O

DOS

IR

Vibrations