Geometry & MOs

Info

ID:

45235

PubChem CID:

10509827

Reduced:

ON11C53H59 (1)

Stoich.:

AB11C53D59 (1)

Weight, g/mol:

869.41977

ΔHf, kcal/mol:

181.72

Dipole, Da:

2.2

IP(EA), eV:

 -7.72(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-pentanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CCC1=C(C2=C(C3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)CC)C)C6=CC=CC=C6N)C)CC)CC)C)C7=CC=CC=C7NC(=O)CCCN8C=NC9=C8NC=NC9N)C

DOS

IR

Vibrations