Geometry & MOs

Info

ID:

312826

PubChem CID:

126608966

Reduced:

SP3N13O18C35H50 (1)

Stoich.:

AB3C13D18E35F50 (1)

Weight, g/mol:

1149.551326

ΔHf, kcal/mol:

-861.0

Dipole, Da:

7.6

IP(EA), eV:

 -9.27(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]propanoyl-methylamino]propanoate

Drug info:

PubChemData

Smile

C1[C@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@@H]4C[C@@H](O[C@@H]4COP(=O)(O)OCCCCCCS)N5C=NC6=C(N=CN=C65)N)N7C=NC8=C7NC(=NC8=O)N)O

DOS

IR

Vibrations