Geometry & MOs

Info

ID:

17149

PubChem CID:

486045

Reduced:

SN4O5C34H64 (1)

Stoich.:

AB4C5D34E64 (1)

Weight, g/mol:

640.459742

ΔHf, kcal/mol:

-301.76

Dipole, Da:

7.32

IP(EA), eV:

 -8.81(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5R,10S,13R,17R)-17-[5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

CC(CCC(=O)NCCCNCCCCNCCCN)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C

DOS

IR

Vibrations