Geometry & MOs

Info

ID:

409524

PubChem CID:

135082306

Reduced:

ClN2O11H33C38 (1)

Stoich.:

AB2C11D33E38 (1)

Weight, g/mol:

453.097915

ΔHf, kcal/mol:

-225.56

Dipole, Da:

6.25

IP(EA), eV:

 -8.62(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1E,2S,7S,14R,15S,16S)-25-chloro-7,15,16-trihydroxy-11-methoxy-13-oxa-4-azapentacyclo[12.7.3.18,12.02,4.015,19]pentacosa-1(22),8(25),9,11,18-pentaen-20,23-diyn-5-one

Drug info:

PubChemData

Smile

CC(C)OC1=CC2=CC(=C(C=C2C(=C1OC)OC)C(=O)N[C@@H]3CC(=O)OC[C@H](/C/4=C/C#C[C@H]5[C@@]6(O5)[C@@H]([C@H](C=C6C#C4)OC7=CC3=NC(=C7)Cl)O)O)O

DOS

IR

Vibrations