Geometry & MOs

Info

ID:

161422

PubChem CID:

57391624

Reduced:

ClSO2N3C24H28 (1)

Stoich.:

ABC2D3E24F28 (1)

Weight, g/mol:

728.471078

ΔHf, kcal/mol:

-24.94

Dipole, Da:

7.57

IP(EA), eV:

 -8.4(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(2R,3R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1CN(CCN1CCCCNS(=O)(=O)C2=CC=CC3=CC=CC=C32)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations