Geometry & MOs

Info

ID:

179695

PubChem CID:

76519994

Reduced:

SN4O10C36H51 (1)

Stoich.:

AB4C10D36E51 (1)

Weight, g/mol:

732.340415

ΔHf, kcal/mol:

-368.67

Dipole, Da:

2.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759760

Charge, e:

 0

Chem-info

IUPAC name:

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl-[4-[1,3-benzodioxol-5-ylsulfonyl-[5-(diethylcarbamoylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CCN(CC)C(=O)NCCCC(C)(C)CN(CC(C(CC1=CC=CC=C1)N(C2COC3C2CCO3)C(=O)[O-])O)S(=O)(=O)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations