Geometry & MOs

Info

ID:

215721

PubChem CID:

85085148

Reduced:

N4O4C73H116 (1)

Stoich.:

A4B4C73D116 (1)

Weight, g/mol:

1260.577512

ΔHf, kcal/mol:

-148.79

Dipole, Da:

3.0

IP(EA), eV:

 -8.01(0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[8a-(acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCN(CCCN1CCN(CC1)CCCNCC2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC)C)C)C)C)C)C)C)C)C

DOS

IR

Vibrations