Geometry & MOs

Info

ID:

127128

PubChem CID:

50991874

Reduced:

SCl2O4N5C23H29 (1)

Stoich.:

AB2C4D5E23F29 (1)

Weight, g/mol:

1360.342367

ΔHf, kcal/mol:

-140.09

Dipole, Da:

7.49

IP(EA), eV:

 -8.92(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,19R,20R,21S,22R)-22-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-20-(3,5-dihydroxy-4-phenylmethoxyphenoxy)-6,8,11,13-tetrahydroxy-3,16-dioxo-7,12-bis(phenylmethoxy)-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate

Drug info:

PubChemData

Smile

CS(=O)(=O)N[C@@H]1CC[C@@H](C1)C(=O)NC2=NC=C(C(=C2)C3=C(C=CC(=N3)NCC4CCOCC4)Cl)Cl

DOS

IR

Vibrations