Geometry & MOs

Info

ID:

329197

PubChem CID:

126731905

Reduced:

ClN8O9C47H53 (1)

Stoich.:

AB8C9D47E53 (1)

Weight, g/mol:

920.398789

ΔHf, kcal/mol:

-323.95

Dipole, Da:

6.88

IP(EA), eV:

 -8.7(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(2E,4E)-5-(4-chlorophenyl)-2-methylhepta-2,4,6-trienoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-3-oxo-5-(1H-pyrazol-5-yl)pentan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCN)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H](C)C(=O)N[C@@H]6CCNC6=O

DOS

IR

Vibrations