Geometry & MOs

Info

ID:

7415

PubChem CID:

72484

Reduced:

N2O6C23H31 (2)

Stoich.:

A2B6C23D31 (2)

Weight, g/mol:

862.436423

ΔHf, kcal/mol:

-441.85

Dipole, Da:

7.48

IP(EA), eV:

 -7.68(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-26-[(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylamino)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

Drug info:

PubChemData

Smile

C[C@H]1C=CC=C(C(=O)N=C2C(=CNN3CCN4CCCCC4C3)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

DOS

IR

Vibrations