Geometry & MOs

Info

ID:

307550

PubChem CID:

125307445

Reduced:

N4O12C43H58 (1)

Stoich.:

A4B12C43D58 (1)

Weight, g/mol:

822.405123

ΔHf, kcal/mol:

-336.87

Dipole, Da:

4.66

IP(EA), eV:

 -7.5(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,9Z,11R,12R,13R,14R,15S,16S,17S,18S,19Z,21Z)-2,13,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-15-yl] acetate

Drug info:

PubChemData

Smile

C[C@H]1/C=C\C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C\[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H]([C@H]1O)C)OC(=O)C)C)O)C)OC)C)C(=O)C2=CNN5CCN(CC5)C)O)\C

DOS

IR

Vibrations