Geometry & MOs

Info

ID:

221556

PubChem CID:

85279650

Reduced:

ClN12O25C87H117 (1)

Stoich.:

AB12C25D87E117 (1)

Weight, g/mol:

1850.834968

ΔHf, kcal/mol:

-897.49

Dipole, Da:

18.83

IP(EA), eV:

 -7.54(-1.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[4-[5-[5-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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

CCCCCCCCCCN1CCN(CC1)C(=O)C2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)C5C(=O)NC(C(C6=CC=C(C=C6)OC7=C(C8=CC(=C7)C(C(=O)N5)NC(=O)C(NC(=O)C(C(C9=CC(=C(O8)C=C9)Cl)O)NC(=O)C(CC(C)C)NC)CC(=O)N)OC1C(C(C(C(O1)CO)O)O)OC1CC(C(C(O1)C)O)(C)N)OC1CC(C(C(O1)C)O)(C)N)C(=O)N2)O

DOS

IR

Vibrations