Geometry & MOs

Info

ID:

7502

PubChem CID:

73152

Reduced:

N7O27C75H117 (1)

Stoich.:

A7B27C75D117 (1)

Weight, g/mol:

1547.799741

ΔHf, kcal/mol:

-1206.51

Dipole, Da:

7.72

IP(EA), eV:

 -8.5(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-aminobutanedioic acid;(1R,3S,5S,7R,9R,13R,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

Drug info:

PubChemData

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C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2C[C@H]3[C@@H]([C@H](C[C@](O3)(C[C@H](C[C@H](C[C@H](C[C@H](CC(=O)C[C@H](CC(=O)OC(C(C=CC=CC=CC=CC=CC=CC=C2)C)[C@@H](C)CCC(CC(=O)C4=CC=C(C=C4)NC)O)O)O)O)O)O)O)O)C(=O)NCCN(C)C)O)NC(=O)CN(C)C)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O

DOS

IR

Vibrations