Geometry & MOs

Info

ID:

15975

PubChem CID:

456861

Reduced:

SN6O14C48H82 (1)

Stoich.:

AB6C14D48E82 (1)

Weight, g/mol:

998.560973

ΔHf, kcal/mol:

-640.92

Dipole, Da:

12.54

IP(EA), eV:

 -8.58(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N

DOS

IR

Vibrations