Geometry & MOs

Info

ID:

49632

PubChem CID:

11533417

Reduced:

NOC12H17 (2)

Stoich.:

ABC12D17 (2)

Weight, g/mol:

500.303893

ΔHf, kcal/mol:

-62.59

Dipole, Da:

3.97

IP(EA), eV:

 -8.94(0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,5S,6S,7S)-2-[2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]phenyl]-6-methyl-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

Drug info:

PubChemData

Smile

CC(=CCCN1CC2C(C1)C2NC(=O)[C@@](C3CCCC3)(C4=CC=CC=C4)O)C

DOS

IR

Vibrations