Geometry & MOs

Info

ID:

128238

PubChem CID:

51036824

Reduced:

N12O16C41H60 (1)

Stoich.:

A12B16C41D60 (1)

Weight, g/mol:

523.078095

ΔHf, kcal/mol:

-706.45

Dipole, Da:

5.58

IP(EA), eV:

 -8.71(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-4-(trideuteriomethyl)-1,2,4a,5-tetrahydropyrano[3,4-c]chromene

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)N

DOS

IR

Vibrations