Geometry & MOs

Info

ID:

47117

PubChem CID:

10529716

Reduced:

SN4O6C24H38 (1)

Stoich.:

AB4C6D24E38 (1)

Weight, g/mol:

510.334525

ΔHf, kcal/mol:

-246.93

Dipole, Da:

6.87

IP(EA), eV:

 -9.26(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4aS,6aR,6bS,8aR,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(C2)CCCCN)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations