Geometry & MOs

Info

ID:

185590

PubChem CID:

77318247

Reduced:

NSO16C42H55 (1)

Stoich.:

ABC16D42E55 (1)

Weight, g/mol:

360.126776

ΔHf, kcal/mol:

-689.24

Dipole, Da:

3.23

IP(EA), eV:

 -8.8(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one;hydrate

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)CCCCCCCCC6C(C(C(C(S6)CO)O)O)O)O

DOS

IR

Vibrations