Geometry & MOs

Info

ID:

328047

PubChem CID:

126691854

Reduced:

N7O13C66H91 (1)

Stoich.:

A7B13C66D91 (1)

Weight, g/mol:

1248.7046

ΔHf, kcal/mol:

-352.34

Dipole, Da:

7.12

IP(EA), eV:

 -6.84(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-30-[3-[[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]amino]propoxy]-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)OC5=CC6=C/C(=C/7\C8=C(N=CN=C8N(N7)C(C)C)N)/N=C6C=C5

DOS

IR

Vibrations