Geometry & MOs

Info

ID:

215498

PubChem CID:

85084823

Reduced:

NSiO14C52H71 (1)

Stoich.:

ABC14D52E71 (1)

Weight, g/mol:

967.434769

ΔHf, kcal/mol:

-626.38

Dipole, Da:

8.5

IP(EA), eV:

 -9.12(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-sulfanylidene-1,3-diazinan-4-one;6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC[Si](CC)(CC)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)C6C(N(C(O6)(C)C)C(=O)OC(C)(C)C)C7=CC=CC=C7)C)OC(=O)C)C)O

DOS

IR

Vibrations