Geometry & MOs

Info

ID:

7550

PubChem CID:

73361

Reduced:

S3O12C29H52 (1)

Stoich.:

A3B12C29D52 (1)

Weight, g/mol:

688.262091

ΔHf, kcal/mol:

-589.14

Dipole, Da:

7.48

IP(EA), eV:

 -10.37(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations