Geometry & MOs

Info

ID:

442054

PubChem CID:

135248613

Reduced:

N5H27C41 (1)

Stoich.:

A5B27C41 (1)

Weight, g/mol:

1824.449558

ΔHf, kcal/mol:

303.86

Dipole, Da:

2.72

IP(EA), eV:

 -8.27(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(1S,3S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,37S,39S,42R,45R,47R,49R,51R,53R,55R)-10,15,20-tris(2-carboxyethylsulfanylmethyl)-25,30,35,41-tetrakis(ethylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=CC=C3)N4C=CC5=C4C6=C(C=C5)N(C7=CC=CC=C76)C8=CC=CC=C8)C9=CC=CC=C9

DOS

IR

Vibrations