Geometry & MOs

Info

ID:

416011

PubChem CID:

135089016

Reduced:

SO3N6C29H38 (1)

Stoich.:

AB3C6D29E38 (1)

Weight, g/mol:

677.291691

ΔHf, kcal/mol:

-35.65

Dipole, Da:

2.31

IP(EA), eV:

 -8.78(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,9S,15S)-13-(2,5-dimethylthiophen-3-yl)sulfonyl-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC1=C2C=C(C=C1)OCCCN3C=C(CN(CCCNC(=O)[C@@H](NC2=O)CCSC)CC4=CC=CC=C4)N=N3

DOS

IR

Vibrations