Geometry & MOs

Info

ID:

315665

PubChem CID:

126628404

Reduced:

PN2O7H29C30 (1)

Stoich.:

AB2C7D29E30 (1)

Weight, g/mol:

1296.58421

ΔHf, kcal/mol:

-268.07

Dipole, Da:

8.8

IP(EA), eV:

 -8.97(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S)-1-[[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-[4-[[4-[(3Z)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-oxo-1,2,4-triazolidin-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoate

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OP(=O)(C)OCC5=CC=CC=C5)C2=NC6=C1C=C(C=C6)O

DOS

IR

Vibrations