Geometry & MOs

Info

ID:

319671

PubChem CID:

126656984

Reduced:

N6O8C31H40 (1)

Stoich.:

A6B8C31D40 (1)

Weight, g/mol:

816.442178

ΔHf, kcal/mol:

-269.14

Dipole, Da:

5.4

IP(EA), eV:

 -8.97(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 6-[2-[[(2S)-2-acetamido-5-[[amino(anilino)methylidene]amino]pentanoyl]amino]ethyl-[[(1S,4R,5S)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxycarbonyl]amino]hexanoate

Drug info:

PubChemData

Smile

CCN(CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(=O)O)C(=O)OC1=C2C3=C(CC45C[C@H]4C6[C@]3(C5)[C@@H](O2)C(=O)CC6)C=C1

DOS

IR

Vibrations