Geometry & MOs

Info

ID:

164413

PubChem CID:

74397087

Reduced:

O2N6C17H19 (1)

Stoich.:

A2B6C17D19 (1)

Weight, g/mol:

1112.415926

ΔHf, kcal/mol:

4.16

Dipole, Da:

8.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.863841

Charge, e:

 0

Chem-info

IUPAC name:

7-[4-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCCN1C(=O)C2C(=NC3=[N+]2C=C(N3)C)N(C1=O)CC4=CC=CC=N4

DOS

IR

Vibrations