Geometry & MOs

Info

ID:

336393

PubChem CID:

127255400

Reduced:

N2C55H64 (1)

Stoich.:

A2B55C64 (1)

Weight, g/mol:

464.241018

ΔHf, kcal/mol:

61.43

Dipole, Da:

2.08

IP(EA), eV:

 -7.7(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6S)-6-[[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCC1(C2=C(C=CC(=C2)N(C3=CC=CC=C3)C4=CC=CC(=C4)C)C5=C1C=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7C)CCCCCCCC

DOS

IR

Vibrations