Geometry & MOs

Info

ID:

329199

PubChem CID:

126731920

Reduced:

ClN7O16C66H88 (1)

Stoich.:

AB7C16D66E88 (1)

Weight, g/mol:

886.414643

ΔHf, kcal/mol:

-710.91

Dipole, Da:

5.21

IP(EA), eV:

 -9.3(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)OC(=O)OC(C)(C)C)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)OCCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC

DOS

IR

Vibrations