Geometry & MOs

Info

ID:

313574

PubChem CID:

126615957

Reduced:

F3N8O10C51H55 (1)

Stoich.:

A3B8C10D51E55 (1)

Weight, g/mol:

874.429695

ΔHf, kcal/mol:

-475.14

Dipole, Da:

15.62

IP(EA), eV:

 -9.13(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)[N+]6(CC[N+](CC6)(C7CCC(CC7)NC8=C(C=CC(=C8)N9C1=C(C(=O)CC(C1)(C)C)C(=N9)C(F)(F)F)C(=O)N)C(=O)O)C(=O)O

DOS

IR

Vibrations