Geometry & MOs

Info

ID:

328245

PubChem CID:

126700364

Reduced:

O6N8C43H57 (1)

Stoich.:

A6B8C43D57 (1)

Weight, g/mol:

838.450337

ΔHf, kcal/mol:

-127.27

Dipole, Da:

35.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.921222

Charge, e:

 1

Chem-info

IUPAC name:

[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-trimethylazanium

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)NCCC[C@@H](C(=O)NN)[N+](C)(C)C)C)C)C(=O)C)C

DOS

IR

Vibrations