Geometry & MOs

Info

ID:

425614

PubChem CID:

135126985

Reduced:

N3S3O30C79H116 (1)

Stoich.:

A3B3C30D79E116 (1)

Weight, g/mol:

533.335253

ΔHf, kcal/mol:

-1136.5

Dipole, Da:

14.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.678453

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,11S,13R,14S)-3,7-diacetyloxy-11-amino-10,13,14-trimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)OC)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCOCCOCCOCCOCCC(=O)ON6C(=O)CCC6=O)C=CC(=C5)S(=O)(=O)OC)(C)CCOCCOCCOCCOC)/CCC3)OC7=CC=C(C=C7)S(=O)(=O)OC)CCOCCOCCOCCOC)CCOCCOCCOCCOC

DOS

IR

Vibrations