Geometry & MOs

Info

ID:

16911

PubChem CID:

479313

Reduced:

N7O13C52H69 (1)

Stoich.:

A7B13C52D69 (1)

Weight, g/mol:

999.495335

ΔHf, kcal/mol:

-449.46

Dipole, Da:

14.5

IP(EA), eV:

 -7.68(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-26-[[(4-cyclopentylpiperazin-1-yl)amino]methylidene]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,24,27-octaen-13-yl] acetate;pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C=CC=C(C(=O)N=C2C(=CNN3CCN(CC3)C4CCCC4)C(=C5C(=C2O)C(=C(C6=C5C(=O)[C@](O6)(OC=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)O)C.C1=CN=C(C=N1)C(=O)N

DOS

IR

Vibrations