Geometry & MOs

Info

ID:

296881

PubChem CID:

117598862

Reduced:

FSN6O9C46H63 (1)

Stoich.:

ABC6D9E46F63 (1)

Weight, g/mol:

915.456448

ΔHf, kcal/mol:

-348.2

Dipole, Da:

5.49

IP(EA), eV:

 -9.12(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,15E,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-13-[3-(4-methylpiperazin-1-yl)propoxy]-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide

Drug info:

PubChemData

Smile

CCCCN(C(=O)C1CC2CN1C(=O)CNC(=O)OC3CC3CCCCCC4=C(C5=C(C=C(C=C5)F)N=C4O2)OCCCN6CCCC6)[C@@]7(C[C@H]7C=C)C(=O)NS(=O)(=O)C8(CC8)C

DOS

IR

Vibrations