Geometry & MOs

Info

ID:

439426

PubChem CID:

135229200

Reduced:

N9O12C47H71 (1)

Stoich.:

A9B12C47D71 (1)

Weight, g/mol:

354.194343

ΔHf, kcal/mol:

-347.86

Dipole, Da:

1.26

IP(EA), eV:

 -8.95(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S,10R,11S,12S)-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),5,13-trien-3-yne-10,11-diol

Drug info:

PubChemData

Smile

CC(=C)CCCC(COCC#C)(COCC#C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCNC(=O)C1=CC=C(C=C1)NCC2=CN=C(C(=N2)C(=O)N)NN

DOS

IR

Vibrations