Geometry & MOs

Info

ID:

15541

PubChem CID:

443559

Reduced:

O11C42H62 (1)

Stoich.:

A11B42C62 (1)

Weight, g/mol:

742.429213

ΔHf, kcal/mol:

-482.31

Dipole, Da:

6.7

IP(EA), eV:

 -9.21(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

Drug info:

PubChemData

Smile

CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)C)C

DOS

IR

Vibrations