Geometry & MOs

Info

ID:

44752

PubChem CID:

10505740

Reduced:

ClNS2O5C24H24 (1)

Stoich.:

ABC2D5E24F24 (1)

Weight, g/mol:

505.28063

ΔHf, kcal/mol:

-1.07

Dipole, Da:

13.89

IP(EA), eV:

 -9.17(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[[(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-hydroxypropyl]-dimethylazanium;chloride

Drug info:

PubChemData

Smile

CCC1=CC(=C(C=C1CC)[S+]2C3=CC=CC=C3SC4=CC=CC=C42)NC(=O)C.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations