Geometry & MOs

Info

ID:

307167

PubChem CID:

125275578

Reduced:

S2N3O4C24H27 (1)

Stoich.:

A2B3C4D24E27 (1)

Weight, g/mol:

496.28586

ΔHf, kcal/mol:

-95.57

Dipole, Da:

8.39

IP(EA), eV:

 -8.88(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3Z)-3-[(2Z)-2-[(1R,3aR,7aS)-1-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)NC(=O)CSC2=NC(=O)[C@@H](C=N2)S(=O)(=O)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations