Geometry & MOs

Info

ID:

298591

PubChem CID:

117651579

Reduced:

ClSN11O16C64H86 (1)

Stoich.:

ABC11D16E64F86 (1)

Weight, g/mol:

747.493485

ΔHf, kcal/mol:

-680.16

Dipole, Da:

2.6

IP(EA), eV:

 -9.16(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(1-oxidopyridin-1-ium-4-yl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-en-6-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCC(=O)OC[C@H](COC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=COC(=N3)C4=CC=C(C=C4)Cl)N)C#N)C(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C

DOS

IR

Vibrations