Geometry & MOs

Info

ID:

47550

PubChem CID:

10534147

Reduced:

N6O13C56H94 (1)

Stoich.:

A6B13C56D94 (1)

Weight, g/mol:

1062.566844

ΔHf, kcal/mol:

-637.0

Dipole, Da:

9.13

IP(EA), eV:

 -9.17(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,4S,7R,9S,10S,12R,13E)-4-acetyloxy-1-hydroxy-10,14,14-trimethyl-13-[1-[[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-tri(propan-2-yl)silyloxypropanoyl]amino]propan-2-ylidene]-11-oxo-9-triethylsilyloxy-6,15-dioxatetracyclo[10.2.1.03,10.04,7]pentadecan-2-yl] benzoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)O[C@@H](CCC[C@H]([C@H](C(=O)O[C@@H]([C@H](C/C=C(/C(=O)CC(=O)N1C)\C)C)C)C)O)C(C)C)C(C)C)C)COC)C)C(C)C)C

DOS

IR

Vibrations