Geometry & MOs

Info

ID:

298768

PubChem CID:

117656393

Reduced:

O3N5C40H59 (1)

Stoich.:

A3B5C40D59 (1)

Weight, g/mol:

570.428425

ΔHf, kcal/mol:

-115.67

Dipole, Da:

5.64

IP(EA), eV:

 -8.38(0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4aS,6aS,6bR,8aR,9R,12aR,14bS)-14-formyl-9-methoxy-2,2,6a,6b,9,10,12a-heptamethyl-10-propoxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

Drug info:

PubChemData

Smile

C[C@@]12CCC3[C@@](C1CC(=C4[C@]2(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C6=COC(=C6)CN7CCNCC7)(CC8=C(C3(C)C)NN=C8N)C

DOS

IR

Vibrations