Geometry & MOs

Info

ID:

309702

PubChem CID:

126555411

Reduced:

N3O15C31H40 (1)

Stoich.:

A3B15C31D40 (1)

Weight, g/mol:

360.266445

ΔHf, kcal/mol:

-606.24

Dipole, Da:

3.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771495

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3R,5S,8R,9S,14S)-17-ethenyl-3-hydroxy-10-(methoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)OC(=O)[C@H](CC/C(=C\[N+]#N)/O)NC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations