Geometry & MOs

Info

ID:

308601

PubChem CID:

126497133

Reduced:

SN3H27C37 (1)

Stoich.:

AB3C27D37 (1)

Weight, g/mol:

646.35394

ΔHf, kcal/mol:

243.34

Dipole, Da:

1.81

IP(EA), eV:

 -7.54(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4S,8R,8aR,9R,10R,14bS)-10-[(E)-but-2-enoyl]oxy-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,11,11,14b-tetramethyl-6a-sulfanyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC(=C4)N5C6=CC=CC=C6N7C5=NC8=CC=CC=C87

DOS

IR

Vibrations