Geometry & MOs

Info

ID:

184275

PubChem CID:

77138333

Reduced:

ClFN2O3C25H26 (1)

Stoich.:

ABC2D3E25F26 (1)

Weight, g/mol:

834.476557

ΔHf, kcal/mol:

-124.3

Dipole, Da:

5.06

IP(EA), eV:

 -8.63(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butyl 6-[[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)OC)NCC2CN(C3=CC=CC=C3O2)C(=O)C4=CC(=CC=C4)F.Cl

DOS

IR

Vibrations