Geometry & MOs

Info

ID:

47637

PubChem CID:

10534553

Reduced:

NSiO31C73H99 (1)

Stoich.:

ABC31D73E99 (1)

Weight, g/mol:

1513.917338

ΔHf, kcal/mol:

-1363.54

Dipole, Da:

3.96

IP(EA), eV:

 -9.28(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1S,3E,5E,9E,11E,22E,26E,32S,34R)-15-[carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy]-2-hydroxy-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCO[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC[Si](C)(C)C)COCC5=CC=CC=C5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations