Geometry & MOs

Info

ID:

45285

PubChem CID:

10510574

Reduced:

NCl3O5C32H41 (2)

Stoich.:

AB3C5D32E41 (2)

Weight, g/mol:

1258.495

ΔHf, kcal/mol:

-498.65

Dipole, Da:

3.11

IP(EA), eV:

 -8.07(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(3R,6S,9S,12S,15R)-9-benzyl-12-[(2S)-butan-2-yl]-15-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-2,5,8,11,14-pentaoxo-6-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacyclohexadec-3-yl]methyl]phenyl] (2-bromophenyl)methyl carbonate

Drug info:

PubChemData

Smile

CC1=C2C=C[C@H]3[C@](C2=CC4=C1O[C@H]5[C@@H](O4)[C@H]6[C@@](CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)(C9=CC(=C(C(=C59)C)OC(=O)NC(Cl)(Cl)Cl)OC(=O)NC(Cl)(Cl)Cl)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C)C)C

DOS

IR

Vibrations