Geometry & MOs

Info

ID:

449711

PubChem CID:

135300867

Reduced:

ON3H49C69 (1)

Stoich.:

AB3C49D69 (1)

Weight, g/mol:

787.36801

ΔHf, kcal/mol:

337.19

Dipole, Da:

2.31

IP(EA), eV:

 -8.74(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,9E,11S,13S,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30-decaen-13-yl] acetate

Drug info:

PubChemData

Smile

C1C2CC3(CC4C5=CC=CC=C5C6=CC=CC=C6C47C3C18CC(C7)C9=CC=CC=C9C1=CC=CC=C81)C1=C(C=CC3=C1C1=C2C=CC=C1O3)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations