Geometry & MOs

Info

ID:

297731

PubChem CID:

117627405

Reduced:

O7N10C25H34 (1)

Stoich.:

A7B10C25D34 (1)

Weight, g/mol:

358.250795

ΔHf, kcal/mol:

-133.51

Dipole, Da:

14.13

IP(EA), eV:

 -8.55(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,9R,10R,11S,13S,16R)-10,11-dihydroxy-6,9,13,16,17,17-hexamethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CN(CCNC1=C(C(=O)C1=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)C/C=C/C(=O)N5CCNCC5

DOS

IR

Vibrations