Geometry & MOs

Info

ID:

215785

PubChem CID:

85085254

Reduced:

N5S12C46O60H63 (1)

Stoich.:

A5B12C46D60E63 (1)

Weight, g/mol:

2181.022161

ΔHf, kcal/mol:

-2434.15

Dipole, Da:

10.36

IP(EA), eV:

 -9.86(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C(CC1=CC=CC=C1)NC(=O)C2C(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)OCC6=CC=CC=C6

DOS

IR

Vibrations