Geometry & MOs

Info

ID:

328013

PubChem CID:

126691733

Reduced:

N5O5F6H31C35 (1)

Stoich.:

A5B5C6D31E35 (1)

Weight, g/mol:

1235.720584

ΔHf, kcal/mol:

-388.47

Dipole, Da:

7.41

IP(EA), eV:

 -9.57(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-[[5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-yl]amino]-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

C[C@H]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=CC(CC=C3OC)C4=C(C=C(C=C4)C(=O)O)C)N5C=CN=C5)C6CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations