Geometry & MOs

Info

ID:

215693

PubChem CID:

85085100

Reduced:

PdK3S3N7O13C44H52 (1)

Stoich.:

AB3C3D7E13F44G52 (1)

Weight, g/mol:

1208.582598

ΔHf, kcal/mol:

-263.98

Dipole, Da:

45.8

IP(EA), eV:

 -5.96(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C2=CC3=NC(=C(C3=C(C)NCCCS(=O)(=O)[O-])C)C=C4C(=C(C(=C(C5=NC(=CC1=N2)C(=C5C(=NCCCS(=O)(=O)[O-])[O-])C)CC(=O)OC)[N-]4)CCC(=O)NCCCS(=O)(=O)[O-])C)C.[K+].[K+].[K+].[Pd+2]

DOS

IR

Vibrations