Geometry & MOs

Info

ID:

223320

PubChem CID:

85334854

Reduced:

Cl2N12O23C79H104 (1)

Stoich.:

A2B12C23D79E104 (1)

Weight, g/mol:

1660.911632

ΔHf, kcal/mol:

-445.98

Dipole, Da:

26.24

IP(EA), eV:

 -8.36(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 13-[10-[[4-[[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-2-cyclohexylacetyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCNCCNC(CC(C)C)C(=O)NC1C(C2=CC(=C(C=C2)OC3=CC4=CC(=C3OC5C(C(C(C(O5)CN)O)O)OC6CC(C(C(O6)C)O)(C)NCCN)OC7=C(C=C(C=C7)C(C8C(=O)NC(C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)C(C(=O)N8)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O

DOS

IR

Vibrations