Geometry & MOs

Info

ID:

84397

PubChem CID:

49866217

Reduced:

N5O18C62H93 (1)

Stoich.:

A5B18C62D93 (1)

Weight, g/mol:

1195.651561

ΔHf, kcal/mol:

-754.37

Dipole, Da:

4.48

IP(EA), eV:

 -8.94(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(2R,4R,5S,6S)-5-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)C6=CC=CC=C6)O)O)(C)OC)C)O[C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN8C=NC9=C8N=CC=C9)C

DOS

IR

Vibrations