Geometry & MOs

Info

ID:

215524

PubChem CID:

85084863

Reduced:

N4F6O11C50H52 (1)

Stoich.:

A4B6C11D50E52 (1)

Weight, g/mol:

998.508645

ΔHf, kcal/mol:

-669.32

Dipole, Da:

12.67

IP(EA), eV:

 -8.53(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-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]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)ONCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)COC(=O)C5=C(C=CC=C5C(F)(F)F)C(F)(F)F)C(=O)O3)C6=C(O2)C=C(C=C6)N(C)C

DOS

IR

Vibrations