Geometry & MOs

Info

ID:

47277

PubChem CID:

10531063

Reduced:

N4O8C29H36 (1)

Stoich.:

A4B8C29D36 (1)

Weight, g/mol:

568.412775

ΔHf, kcal/mol:

-305.15

Dipole, Da:

1.81

IP(EA), eV:

 -9.04(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-hex-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)COC1CCN(CC1)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)/C(=N/C(=O)OCC)/N

DOS

IR

Vibrations