Geometry & MOs

Info

ID:

215639

PubChem CID:

85085018

Reduced:

S3O8N9C56H60 (1)

Stoich.:

A3B8C9D56E60 (1)

Weight, g/mol:

1118.623675

ΔHf, kcal/mol:

-89.01

Dipole, Da:

2.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.911653

Charge, e:

 0

Chem-info

IUPAC name:

[6-[4,5-dihydroxy-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=[N+](C8=C(CCCC8)C(=N7)N)N)C(=O)OCC9=CC=C(C=C9)OC

DOS

IR

Vibrations