Geometry & MOs

Info

ID:

47560

PubChem CID:

10534375

Reduced:

P2N12O19C51H56 (1)

Stoich.:

A2B12C19D51E56 (1)

Weight, g/mol:

1202.43175

ΔHf, kcal/mol:

-724.42

Dipole, Da:

24.43

IP(EA), eV:

 -9.03(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,6S,9S,15S,21S,24E)-21-[(2-bromo-5-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C7NC(=NC8=O)N)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C1NC(=NC2=O)N)O

DOS

IR

Vibrations