Geometry & MOs

Info

ID:

215613

PubChem CID:

85084986

Reduced:

PCl4N6O8C54H59 (1)

Stoich.:

AB4C6D8E54F59 (1)

Weight, g/mol:

1090.555989

ΔHf, kcal/mol:

-281.05

Dipole, Da:

4.95

IP(EA), eV:

 -8.67(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-hydroxy-10-[5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5CC(C(=O)NC5=O)C6N(CCN6C7=CC(=CC(=C7)Cl)Cl)C8=CC(=CC(=C8)Cl)Cl

DOS

IR

Vibrations