Geometry & MOs

Info

ID:

447728

PubChem CID:

135285164

Reduced:

N8O15C46H82 (1)

Stoich.:

A8B15C46D82 (1)

Weight, g/mol:

402.240624

ΔHf, kcal/mol:

-773.03

Dipole, Da:

5.82

IP(EA), eV:

 -9.95(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C

DOS

IR

Vibrations