Geometry & MOs

Info

ID:

81388

PubChem CID:

49854671

Reduced:

S2N10O10C29H40 (1)

Stoich.:

A2B10C10D29E40 (1)

Weight, g/mol:

502.329439

ΔHf, kcal/mol:

-315.95

Dipole, Da:

17.61

IP(EA), eV:

 -9.13(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4E)-4-[2-[(5R)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] 5-cyclopentylpentanoate

Drug info:

PubChemData

Smile

C1CN(CCN(CCN(CCN1CC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC4=NN=C(S4)S(=O)(=O)N)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations