Geometry & MOs

Info

ID:

215624

PubChem CID:

85084998

Reduced:

N4Br6O10H30C31 (1)

Stoich.:

A4B6C10D30E31 (1)

Weight, g/mol:

1098.524689

ΔHf, kcal/mol:

-258.72

Dipole, Da:

7.52

IP(EA), eV:

 -9.01(-1.03)

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]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1Br)O)CC(=NO)C(=O)NCCC2=CC(=C(C(=C2)Br)OCC(CNC(=O)C(=NO)CC3=CC(=C(C(=C3O)Br)OC)Br)O)Br)Br

DOS

IR

Vibrations