Geometry & MOs

Info

ID:

12908

PubChem CID:

148204

Reduced:

SN3O8C37H71 (1)

Stoich.:

AB3C8D37E71 (1)

Weight, g/mol:

717.496187

ΔHf, kcal/mol:

-457.06

Dipole, Da:

1.59

IP(EA), eV:

 -8.93(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;(2S)-2-hydroxypropanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C.C[C@@H](C(=O)O)O

DOS

IR

Vibrations