Geometry & MOs

Info

ID:

215540

PubChem CID:

85084883

Reduced:

SN5O17C47H77 (1)

Stoich.:

AB5C17D47E77 (1)

Weight, g/mol:

1015.649198

ΔHf, kcal/mol:

-732.95

Dipole, Da:

15.84

IP(EA), eV:

 -9.16(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,23-diethyl-3,24-dimethyl-11,16-bis(3,6,6,14,14-pentamethyl-10-pentacyclo[11.1.1.15,7.02,11.04,9]hexadeca-2(11),3,9-trienyl)-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12(27),13,15,17,19,21,23-tridecaene

Drug info:

PubChemData

Smile

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)O)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NOC(=C5)C)C)O)(C)O

DOS

IR

Vibrations