Geometry & MOs

Info

ID:

59183

PubChem CID:

24775699

Reduced:

O18C47H72 (1)

Stoich.:

A18B47C72 (1)

Weight, g/mol:

502.486215

ΔHf, kcal/mol:

-800.71

Dipole, Da:

6.82

IP(EA), eV:

 -8.83(0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,7S,8R,9S,10S,13R,14S,17R)-7-(6-aminohexylamino)-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-ol

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@H](C4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC

DOS

IR

Vibrations