Geometry & MOs

Info

ID:

388773

PubChem CID:

134990167

Reduced:

N2S2O7C22H22 (1)

Stoich.:

A2B2C7D22E22 (1)

Weight, g/mol:

794.445257

ΔHf, kcal/mol:

-216.53

Dipole, Da:

7.02

IP(EA), eV:

 -9.35(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)OC4=CC=CC=C4)OC)C(=O)O)C

DOS

IR

Vibrations