Geometry & MOs

Info

ID:

447704

PubChem CID:

135284924

Reduced:

NaN4O5C29H56 (1)

Stoich.:

AB4C5D29E56 (1)

Weight, g/mol:

526.340673

ΔHf, kcal/mol:

-279.83

Dipole, Da:

6.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750000

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]acetic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(=O)NN(C(CCC(=O)N)C(=O)O)NC(=O)CCCCCCCCCCC.[Na]

DOS

IR

Vibrations