Geometry & MOs

Info

ID:

145242

PubChem CID:

53486396

Reduced:

O4N5H49C53 (1)

Stoich.:

A4B5C49D53 (1)

Weight, g/mol:

957.581356

ΔHf, kcal/mol:

72.15

Dipole, Da:

4.96

IP(EA), eV:

 -8.43(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9S,12S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5[C@@H]7CC([C@H](C7=C)COCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations