Geometry & MOs

Info

ID:

439384

PubChem CID:

135229157

Reduced:

O15N18C44H58 (1)

Stoich.:

A15B18C44D58 (1)

Weight, g/mol:

651.292258

ΔHf, kcal/mol:

-529.39

Dipole, Da:

13.39

IP(EA), eV:

 -8.93(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,4R,5S,15E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15-tetraen-5-yl] (2S)-2-(methylamino)propanoate

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)N=C(N4)N

DOS

IR

Vibrations