Geometry & MOs

Info

ID:

316128

PubChem CID:

126630154

Reduced:

S2F3Cl4N8O17C85H99 (1)

Stoich.:

A2B3C4D8E17F85G99 (1)

Weight, g/mol:

595.300599

ΔHf, kcal/mol:

-681.63

Dipole, Da:

5.77

IP(EA), eV:

 -8.84(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,5S,11S,14S,18E)-11-(2,2-dihydroxyethyl)-2,17,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

Drug info:

PubChemData

Smile

C1CN(CCC1NC2=CC(=NC3=C2C=C(C=C3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C6=CC=C(C=C6)S(=O)(=O)N7CCC(CC7)NC8=NC=NC9=C8C=C(C=C9)C(C1=CC=C(C=C1)Cl)C1=CC=C(C=C1)Cl)S(=O)(=O)C(F)(F)F

DOS

IR

Vibrations