Geometry & MOs

Info

ID:

13979

PubChem CID:

401253

Reduced:

N5O10C34H43 (1)

Stoich.:

A5B10C34D43 (1)

Weight, g/mol:

681.300993

ΔHf, kcal/mol:

-343.27

Dipole, Da:

9.38

IP(EA), eV:

 -9.72(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (8S,9S,10R,11S,13S,14S,16R,17S)-17-(2,2-dimethoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@@]6([C@H]5[C@H](C[C@@]4([C@H]3C(=O)C(OC)OC)C)O)C)N=[N+]=[N-]

DOS

IR

Vibrations