Geometry & MOs

Info

ID:

176030

PubChem CID:

75984324

Reduced:

N4O4C28H39 (2)

Stoich.:

A4B4C28D39 (2)

Weight, g/mol:

798.476557

ΔHf, kcal/mol:

-353.36

Dipole, Da:

5.42

IP(EA), eV:

 -9.16(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

Drug info:

PubChemData

Smile

CC(C(=O)NC(C(=O)N1CC(CC1C(=O)NC2CCCC3=CC=CC=C23)OC4=CC(=CC=C4)OC5CC(N(C5)C(=O)C(C(C)(C)C)NC(=O)C(C)NC)C(=O)NC6CCCC7=CC=CC=C67)C(C)(C)C)NC

DOS

IR

Vibrations