Geometry & MOs

Info

ID:

320548

PubChem CID:

126661719

Reduced:

F3O3S3N17H54C61 (1)

Stoich.:

A3B3C3D17E54F61 (1)

Weight, g/mol:

1244.569726

ΔHf, kcal/mol:

121.09

Dipole, Da:

4.06

IP(EA), eV:

 -8.54(-1.87)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2E)-2-[(2E,4E)-5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

Drug info:

PubChemData

Smile

C1CN(CCN1)C2=C(C=NC=C2)NC(=O)C3=CSC(=N3)C4CC(=CC(=C4)C(F)(F)F)C5CN(CCN5)C6=C(C=NC=C6)NCC(=O)C7=CSC(=N7)C8=C(C=CC(=C8)C#N)C9CN(CCN9)C1=C(C=NC=C1)NC(=O)C1=CSC(=N1)C1=CC=C(C=C1)C#N

DOS

IR

Vibrations