Geometry & MOs

Info

ID:

215413

PubChem CID:

85084696

Reduced:

SO8N12C42H56 (1)

Stoich.:

AB8C12D42E56 (1)

Weight, g/mol:

890.487516

ΔHf, kcal/mol:

-257.97

Dipole, Da:

4.94

IP(EA), eV:

 -8.04(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-[[3,4,8,8a-tetramethyl-4-[3-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCSC)C(=O)N=[N+]=[N-])N1CCC(C1=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)CN

DOS

IR

Vibrations