Geometry & MOs

Info

ID:

15448

PubChem CID:

442161

Reduced:

NO10C25H31 (1)

Stoich.:

AB10C25D31 (1)

Weight, g/mol:

505.194796

ΔHf, kcal/mol:

-391.05

Dipole, Da:

3.98

IP(EA), eV:

 -8.63(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,15S,16R,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one

Drug info:

PubChemData

Smile

COC1=C(C=C2[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O

DOS

IR

Vibrations