Geometry & MOs

Info

ID:

162224

PubChem CID:

57393986

Reduced:

BrN2S2O10H29C33 (1)

Stoich.:

AB2C2D10E29F33 (1)

Weight, g/mol:

647.287651

ΔHf, kcal/mol:

-263.56

Dipole, Da:

4.27

IP(EA), eV:

 -8.69(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,3aS,5R,6aR)-5-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] N,N-dimethylcarbamate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC(=O)C6=CC=C(C=C6)NS(=O)(=O)C7=CC=C(S7)Br

DOS

IR

Vibrations