Geometry & MOs

Info

ID:

423806

PubChem CID:

135120277

Reduced:

ClNSO6C15H20 (1)

Stoich.:

ABCD6E15F20 (1)

Weight, g/mol:

822.409832

ΔHf, kcal/mol:

-260.2

Dipole, Da:

5.5

IP(EA), eV:

 -9.4(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-pyrrolidin-1-ylsulfonyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)C)Cl)S(=O)(=O)N2CC[C@@H]([C@@H](C2)O)C(=O)O

DOS

IR

Vibrations