Geometry & MOs

Info

ID:

85306

PubChem CID:

49873593

Reduced:

O29C57H94 (1)

Stoich.:

A29B57C94 (1)

Weight, g/mol:

1242.588077

ΔHf, kcal/mol:

-1366.57

Dipole, Da:

5.64

IP(EA), eV:

 -9.86(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC[C@@]2(C(C3C(O2)C[C@@H]4C3(CC[C@H]5[C@H]4CC[C@@H]6C5(C[C@H](C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1

DOS

IR

Vibrations