Geometry & MOs

Info

ID:

161180

PubChem CID:

57390969

Reduced:

NO6C19H24 (2)

Stoich.:

AB6C19D24 (2)

Weight, g/mol:

861.452408

ΔHf, kcal/mol:

-308.39

Dipole, Da:

5.17

IP(EA), eV:

 -7.76(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)NOC)/C

DOS

IR

Vibrations