Geometry & MOs

Info

ID:

47555

PubChem CID:

10534268

Reduced:

N13O14C52H91 (1)

Stoich.:

A13B14C52D91 (1)

Weight, g/mol:

1055.690902

ΔHf, kcal/mol:

-723.78

Dipole, Da:

11.74

IP(EA), eV:

 -9.63(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CC(C1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)O

DOS

IR

Vibrations