Geometry & MOs

Info

ID:

32254

PubChem CID:

6436194

Reduced:

NO3C11H14 (4)

Stoich.:

AB3C11D14 (4)

Weight, g/mol:

940.446988

ΔHf, kcal/mol:

-413.09

Dipole, Da:

11.45

IP(EA), eV:

 -9.06(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,24E)-30-(4-butan-2-ylpiperazin-1-yl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-13-yl] acetate

Drug info:

PubChemData

Smile

C[C@H]1/C=C/C=C(\C(=O)/N=C/2\C(=C/N/N=C\N3CCCCC3)\C(=O)C4=C(C2=O)C(=C(C5=C4C(=O)[C@](O5)(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)O)/C

DOS

IR

Vibrations