Geometry & MOs

Info

ID:

326650

PubChem CID:

126687946

Reduced:

N5O9C35H51 (1)

Stoich.:

A5B9C35D51 (1)

Weight, g/mol:

1182.600135

ΔHf, kcal/mol:

-349.34

Dipole, Da:

7.41

IP(EA), eV:

 -8.5(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (8S,11S,14S)-14-[[(2S)-2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-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=CCC(C(=C2)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N)OC)OC)C(=O)OC

DOS

IR

Vibrations