Geometry & MOs

Info

ID:

48749

PubChem CID:

11528292

Reduced:

Cl2N3O27C66H83 (1)

Stoich.:

A2B3C27D66E83 (1)

Weight, g/mol:

1426.810446

ΔHf, kcal/mol:

-1109.21

Dipole, Da:

1.44

IP(EA), eV:

 -9.65(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzhydryl (2R)-3-[(2S)-2-[(1R,3R,7R,10R,11R,14S,21R,27S,28S,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Drug info:

PubChemData

Smile

CCCCCCCCO[C@@]1(C[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](COCC3=CC=CC=C3)O[C@@]4(C[C@H]5[C@H]([C@@H](O4)[C@@H]([C@@H](COCC6=CC=CC=C6)O[C@@]7(C[C@H]8[C@H]([C@@H](O7)[C@@H]([C@@H](COCC9=CC=CC=C9)OC(=O)CCl)OC(=O)CCl)NC(=O)O8)C(=O)OC)O)NC(=O)O5)C(=O)OC)O)NC(=O)O2)C(=O)OC

DOS

IR

Vibrations