Geometry & MOs

Info

ID:

328252

PubChem CID:

126700387

Reduced:

SN5O8C30H33 (2)

Stoich.:

AB5C8D30E33 (2)

Weight, g/mol:

903.402772

ΔHf, kcal/mol:

-457.26

Dipole, Da:

9.33

IP(EA), eV:

 -8.73(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-[(3R,11S,12S,21R,22R)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-methyl-4-oxoimidazo[2,1-d][1,2,3,5]tetrazine-7-carbonyl)amino]pentanoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C=C23)C5=C(OC6=CC=CC(=C65)C4=O)N=O)(C(=O)CO)O)NC(=O)OCCSSCCOC(=O)CC[C@H](C(=O)OC\7CCCCC/C=C7)NC(=O)C8=CC=C(C=C8)N(C)CC9=CN=C1C(=N9)C(=NC(=N1)N)N)O

DOS

IR

Vibrations