Geometry & MOs

Info

ID:

32269

PubChem CID:

6436260

Reduced:

O16C59H92 (1)

Stoich.:

A16B59C92 (1)

Weight, g/mol:

700.455034

ΔHf, kcal/mol:

-712.06

Dipole, Da:

14.37

IP(EA), eV:

 -8.7(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxy-6-[(4E,6E,14E,16E,18E)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-4-one

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](O[C@H]1[C@@H](C)CC(=O)O)C[C@H](C[C@H]2[C@H](CC[C@H]3[C@H](O2)C[C@H]4[C@](O3)(C[C@]5([C@H](O4)CC[C@H]6[C@H](O5)C/C=C\[C@@H]([C@H]7[C@H](O6)C[C@H]8[C@](O7)([C@H]([C@H]9[C@H](O8)C[C@]1([C@H](O9)CC(=C)[C@H](O1)C/C(=C/[C@@H](C)CO)/C)C)O)C)C)C)C)O)O

DOS

IR

Vibrations