Geometry & MOs

Info

ID:

305224

PubChem CID:

124767624

Reduced:

SN2O3H24C25 (1)

Stoich.:

AB2C3D24E25 (1)

Weight, g/mol:

514.40221

ΔHf, kcal/mol:

-65.67

Dipole, Da:

7.46

IP(EA), eV:

 -8.46(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10R,12aR,14aS,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC2=CC=CC=C21)SC3=CC=C(C=C3)N4C(=O)[C@@H]5CC=CC[C@H]5C4=O

DOS

IR

Vibrations