Geometry & MOs

Info

ID:

215404

PubChem CID:

85084686

Reduced:

PSiS2N4O6C46H53 (1)

Stoich.:

ABC2D4E6F46G53 (1)

Weight, g/mol:

882.399763

ΔHf, kcal/mol:

-153.17

Dipole, Da:

4.61

IP(EA), eV:

 -8.54(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-16-nitrooxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyl-3-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-4-yl] nitrate

Drug info:

PubChemData

Smile

CC(C1C(N(C1=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)OC)C(CC#N)C(CSC6=NN=CS6)O)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations