Geometry & MOs

Info

ID:

215607

PubChem CID:

85084979

Reduced:

S2O10N18C45H70 (1)

Stoich.:

A2B10C18D45E70 (1)

Weight, g/mol:

1088.540339

ΔHf, kcal/mol:

-392.99

Dipole, Da:

6.66

IP(EA), eV:

 -8.37(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)CNC(=O)C(CS)N

DOS

IR

Vibrations