Geometry & MOs

Info

ID:

328014

PubChem CID:

126691737

Reduced:

N9O13C67H97 (1)

Stoich.:

A9B13C67D97 (1)

Weight, g/mol:

1235.720584

ΔHf, kcal/mol:

-407.54

Dipole, Da:

11.28

IP(EA), eV:

 -8.48(-0.84)

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)-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]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)NC5=NC=C(C=N5)C6=C7C(=NC(=N6)N8CCOCC8)N(C(=N7)C)C(C)C

DOS

IR

Vibrations