Geometry & MOs

Info

ID:

145294

PubChem CID:

53493801

Reduced:

ClFSN3O5C27H29 (1)

Stoich.:

ABCD3E5F27G29 (1)

Weight, g/mol:

522.418529

ΔHf, kcal/mol:

-191.43

Dipole, Da:

18.36

IP(EA), eV:

 -8.81(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(piperazine-1-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2CCN(C2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F

DOS

IR

Vibrations