Geometry & MOs

Info

ID:

328046

PubChem CID:

126691851

Reduced:

N3O8C36H51 (2)

Stoich.:

A3B8C36D51 (2)

Weight, g/mol:

1189.667486

ΔHf, kcal/mol:

-496.05

Dipole, Da:

18.38

IP(EA), eV:

 -7.05(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30R,32S,35R)-30-[(2Z)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-yl]oxy-1,18-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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

C[C@@H]1CC[C@H]2C[C@@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OCCOC5CCC(CC5)N6C7=NC(=NC(=C7C=C(C6=O)C8=CN=C(C=C8)OC)C)N

DOS

IR

Vibrations