Geometry & MOs

Info

ID:

7503

PubChem CID:

73153

Reduced:

N5O19C67H103 (1)

Stoich.:

A5B19C67D103 (1)

Weight, g/mol:

1281.724726

ΔHf, kcal/mol:

-841.54

Dipole, Da:

9.69

IP(EA), eV:

 -8.28(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(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

Smile

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

DOS

IR

Vibrations