Geometry & MOs

Info

ID:

13854

PubChem CID:

399374

Reduced:

O29C56H92 (1)

Stoich.:

A29B56C92 (1)

Weight, g/mol:

1228.572427

ΔHf, kcal/mol:

-1352.35

Dipole, Da:

6.86

IP(EA), eV:

 -10.02(0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-[6-[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)O)O[C@]11CCC(CO1)C

DOS

IR

Vibrations