Geometry & MOs

Info

ID:

315657

PubChem CID:

126628365

Reduced:

FO8N9C50H62 (1)

Stoich.:

AB8C9D50E62 (1)

Weight, g/mol:

1413.699574

ΔHf, kcal/mol:

-341.26

Dipole, Da:

3.39

IP(EA), eV:

 -8.76(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[6-[[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]oxycarbonyl-methylamino]hexyl-methylcarbamoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CCN(CC)CCN(C(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)C(=O)OCCN(C)C(=O)OC4CCC(CC4)NC5=C(C=CC(=C5)N6C7=C(C(=N6)C)C(=O)CC(C7)(C)C)C(=O)N

DOS

IR

Vibrations